[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate

C49H56O8 — CID 139908369

IUPAC[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
SMILESCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H56O8/c1-3-5-7-9-11-13-35-54-42-25-15-38(16-26-42)19-33-48(52)56-44-29-21-40(22-30-44)46(50)37-47(51)41-23-31-45(32-24-41)57-49(53)34-20-39-17-27-43(28-18-39)55-36-14-12-10-8-6-4-2/h15-34H,3-14,35-37H2,1-2H3/b33-19+,34-20+
InChIKeyAYKJSKZPTCFZEM-ZXHXELASSA-N
MW772.98 g/mol
LogP11.86
Rot. Bonds26

About [4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate

[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate (PubChem CID 139908369) has the molecular formula C49H56O8 and a molecular weight of 772.98 g/mol. Its IUPAC name is [4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
PubChem CID139908369
Molecular FormulaC49H56O8
Molecular Weight772.98 g/mol
Exact Mass772.40
IUPAC Name[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
SMILESCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H56O8/c1-3-5-7-9-11-13-35-54-42-25-15-38(16-26-42)19-33-48(52)56-44-29-21-40(22-30-44)46(50)37-47(51)41-23-31-45(32-24-41)57-49(53)34-20-39-17-27-43(28-18-39)55-36-14-12-10-8-6-4-2/h15-34H,3-14,35-37H2,1-2H3/b33-19+,34-20+
InChIKeyAYKJSKZPTCFZEM-ZXHXELASSA-N
XLogP11.86
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.98
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate
CID 101442558
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate (CID 139908369) is [4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate is CCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)/C=C/c4ccc(OCCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
The InChIKey is AYKJSKZPTCFZEM-ZXHXELASSA-N. The full InChI is InChI=1S/C49H56O8/c1-3-5-7-9-11-13-35-54-42-25-15-38(16-26-42)19-33-48(52)56-44-29-21-40(22-30-44)46(50)37-47(51)41-23-31-45(32-24-41)57-49(53)34-20-39-17-27-43(28-18-39)55-36-14-12-10-8-6-4-2/h15-34H,3-14,35-37H2,1-2H3/b33-19+,34-20+.
What are the key properties of [4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate has a molecular weight of 772.98 g/mol, XLogP of 11.86, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate is sourced from PubChem (CID 139908369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).