[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate

C25H21ClO6 — CID 6125059

IUPAC[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H21ClO6/c1-29-22-14-18(15-23(30-2)24(22)31-3)25(28)32-20-11-7-17(8-12-20)21(27)13-6-16-4-9-19(26)10-5-16/h4-15H,1-3H3/b13-6+
InChIKeyYOIAYTSPRDTTRH-AWNIVKPZSA-N
MW452.89 g/mol
LogP5.48
Rot. Bonds8

About [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate

[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 6125059) has the molecular formula C25H21ClO6 and a molecular weight of 452.89 g/mol. Its IUPAC name is [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID6125059
Molecular FormulaC25H21ClO6
Molecular Weight452.89 g/mol
Exact Mass452.10
IUPAC Name[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H21ClO6/c1-29-22-14-18(15-23(30-2)24(22)31-3)25(28)32-20-11-7-17(8-12-20)21(27)13-6-16-4-9-19(26)10-5-16/h4-15H,1-3H3/b13-6+
InChIKeyYOIAYTSPRDTTRH-AWNIVKPZSA-N
XLogP5.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.89
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125448
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 4659684
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
(4-formylphenyl) 3,4,5-trimethoxybenzoate
CID 780699
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
[2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate
CID 2919124
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6124891
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3509938
(E)-3-(4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379234
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125159
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6125806

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate (CID 6125059) is [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc(OC)c1OC.
What is the InChIKey of [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is YOIAYTSPRDTTRH-AWNIVKPZSA-N. The full InChI is InChI=1S/C25H21ClO6/c1-29-22-14-18(15-23(30-2)24(22)31-3)25(28)32-20-11-7-17(8-12-20)21(27)13-6-16-4-9-19(26)10-5-16/h4-15H,1-3H3/b13-6+.
What are the key properties of [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate?
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 452.89 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 6125059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).