4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate

C30H24O7 — CID 154625041

IUPAC4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate
SMILESC=CC(=O)Oc1ccc(-c2ccc(/C=C/C(=O)c3ccc(OC(=O)C(=C)CC(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C30H24O7/c1-4-28(32)36-25-14-10-23(11-15-25)22-8-5-21(6-9-22)7-18-27(31)24-12-16-26(17-13-24)37-30(34)20(2)19-29(33)35-3/h4-18H,1-2,19H2,3H3/b18-7+
InChIKeyCIAGWSBRLSTVJP-CNHKJKLMSA-N
MW496.52 g/mol
LogP5.37
Rot. Bonds10

About 4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate

4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate (PubChem CID 154625041) has the molecular formula C30H24O7 and a molecular weight of 496.52 g/mol. Its IUPAC name is 4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate
PubChem CID154625041
Molecular FormulaC30H24O7
Molecular Weight496.52 g/mol
Exact Mass496.15
IUPAC Name4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate
SMILESC=CC(=O)Oc1ccc(-c2ccc(/C=C/C(=O)c3ccc(OC(=O)C(=C)CC(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C30H24O7/c1-4-28(32)36-25-14-10-23(11-15-25)22-8-5-21(6-9-22)7-18-27(31)24-12-16-26(17-13-24)37-30(34)20(2)19-29(33)35-3/h4-18H,1-2,19H2,3H3/b18-7+
InChIKeyCIAGWSBRLSTVJP-CNHKJKLMSA-N
XLogP5.37
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate
CID 154624850
4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate
CID 154624808
1-O-[3-[4-[(E)-3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]-3-oxoprop-1-enyl]phenoxy]propyl] 4-O-methyl 2-methylidenebutanedioate
CID 147558435
4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate
CID 154625004
bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one);ethane;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;bis(1-methyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]benzene);(E)-3-(4-methylphenyl)-1-[4-(4-methylphenyl)phenyl]prop-2-en-1-one;bis((4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate)
CID 158344042
4-O-methyl 1-O-[4-[(E)-2-[4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylidenebutanedioate
CID 154625023
[4-[3-[3,4-di(prop-2-enoyloxy)phenyl]prop-2-enoyl]phenyl] prop-2-enoate
CID 123382441
4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate
CID 154624905
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 70479424
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate (CID 154625041) is 4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate is C=CC(=O)Oc1ccc(-c2ccc(/C=C/C(=O)c3ccc(OC(=O)C(=C)CC(=O)OC)cc3)cc2)cc1.
What is the InChIKey of 4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate?
The InChIKey is CIAGWSBRLSTVJP-CNHKJKLMSA-N. The full InChI is InChI=1S/C30H24O7/c1-4-28(32)36-25-14-10-23(11-15-25)22-8-5-21(6-9-22)7-18-27(31)24-12-16-26(17-13-24)37-30(34)20(2)19-29(33)35-3/h4-18H,1-2,19H2,3H3/b18-7+.
What are the key properties of 4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate?
4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate has a molecular weight of 496.52 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate is sourced from PubChem (CID 154625041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).