(4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate

C48H36O8 — CID 162080516

IUPAC(4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate
SMILESCOc1ccc(OC(=O)/C=C/c2ccc3c4c(ccc3c2)OCc2ccccc2COc2ccc3cc(/C=C/C(=O)Oc5ccc(OC)cc5)ccc3c2-4)cc1
InChIInChI=1S/C48H36O8/c1-51-37-13-17-39(18-14-37)55-45(49)25-9-31-7-21-41-33(27-31)11-23-43-47(41)48-42-22-8-32(10-26-46(50)56-40-19-15-38(52-2)16-20-40)28-34(42)12-24-44(48)54-30-36-6-4-3-5-35(36)29-53-43/h3-28H,29-30H2,1-2H3/b25-9+,26-10+
InChIKeyZCGXNVHLHDKAKD-ZZULHHKVSA-N
MW740.81 g/mol
LogP10.39
Rot. Bonds8

About (4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate

(4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate (PubChem CID 162080516) has the molecular formula C48H36O8 and a molecular weight of 740.81 g/mol. Its IUPAC name is (4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate
PubChem CID162080516
Molecular FormulaC48H36O8
Molecular Weight740.81 g/mol
Exact Mass740.24
IUPAC Name(4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate
SMILESCOc1ccc(OC(=O)/C=C/c2ccc3c4c(ccc3c2)OCc2ccccc2COc2ccc3cc(/C=C/C(=O)Oc5ccc(OC)cc5)ccc3c2-4)cc1
InChIInChI=1S/C48H36O8/c1-51-37-13-17-39(18-14-37)55-45(49)25-9-31-7-21-41-33(27-31)11-23-43-47(41)48-42-22-8-32(10-26-46(50)56-40-19-15-38(52-2)16-20-40)28-34(42)12-24-44(48)54-30-36-6-4-3-5-35(36)29-53-43/h3-28H,29-30H2,1-2H3/b25-9+,26-10+
InChIKeyZCGXNVHLHDKAKD-ZZULHHKVSA-N
XLogP10.39
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.81
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate with MolForge

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Related Compounds

6-[(Z)-2-(4-methoxyphenyl)ethenyl]-20-[(E)-2-(4-methoxyphenyl)ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 156516466
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate
CID 59034791
6,20-dimethoxy-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 162453579
(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7926516
[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-1-[6-[(E)-3-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]-2-(4-methoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-methoxybenzoate
CID 160960230
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 43910920
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate?
The IUPAC name of (4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate (CID 162080516) is (4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate.
What is the SMILES notation for (4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate?
The canonical SMILES for (4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate is COc1ccc(OC(=O)/C=C/c2ccc3c4c(ccc3c2)OCc2ccccc2COc2ccc3cc(/C=C/C(=O)Oc5ccc(OC)cc5)ccc3c2-4)cc1.
What is the InChIKey of (4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate?
The InChIKey is ZCGXNVHLHDKAKD-ZZULHHKVSA-N. The full InChI is InChI=1S/C48H36O8/c1-51-37-13-17-39(18-14-37)55-45(49)25-9-31-7-21-41-33(27-31)11-23-43-47(41)48-42-22-8-32(10-26-46(50)56-40-19-15-38(52-2)16-20-40)28-34(42)12-24-44(48)54-30-36-6-4-3-5-35(36)29-53-43/h3-28H,29-30H2,1-2H3/b25-9+,26-10+.
What are the key properties of (4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate?
(4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate has a molecular weight of 740.81 g/mol, XLogP of 10.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate is sourced from PubChem (CID 162080516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).