[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate

C23H18O7 — CID 156891832

IUPAC[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cc(O)ccc2C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C23H18O7/c1-29-17-7-4-15(5-8-17)23(28)30-22-13-16(24)6-9-18(22)19(25)10-2-14-3-11-20(26)21(27)12-14/h2-13,24,26-27H,1H3/b10-2+
InChIKeyPYGHWUOJNXKNPH-WTDSWWLTSA-N
MW406.39 g/mol
LogP3.93
Rot. Bonds6

About [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate

[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate (PubChem CID 156891832) has the molecular formula C23H18O7 and a molecular weight of 406.39 g/mol. Its IUPAC name is [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate
PubChem CID156891832
Molecular FormulaC23H18O7
Molecular Weight406.39 g/mol
Exact Mass406.11
IUPAC Name[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cc(O)ccc2C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C23H18O7/c1-29-17-7-4-15(5-8-17)23(28)30-22-13-16(24)6-9-18(22)19(25)10-2-14-3-11-20(26)21(27)12-14/h2-13,24,26-27H,1H3/b10-2+
InChIKeyPYGHWUOJNXKNPH-WTDSWWLTSA-N
XLogP3.93
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 143338501
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6124128
[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 7710062
1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25201046
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 5281222
(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 146223481
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate
CID 5108538
[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 6124665
1-(2,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 69261993
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate?
The IUPAC name of [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate (CID 156891832) is [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2cc(O)ccc2C(=O)/C=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate?
The InChIKey is PYGHWUOJNXKNPH-WTDSWWLTSA-N. The full InChI is InChI=1S/C23H18O7/c1-29-17-7-4-15(5-8-17)23(28)30-22-13-16(24)6-9-18(22)19(25)10-2-14-3-11-20(26)21(27)12-14/h2-13,24,26-27H,1H3/b10-2+.
What are the key properties of [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate?
[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate has a molecular weight of 406.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 156891832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).