5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal

C24H24O7 — CID 91312479

IUPAC5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal
SMILESCOc1ccc(C=CC(=O)C(C=O)C(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C24H24O7/c1-28-21-11-7-16(13-23(21)30-3)5-9-19(26)18(15-25)20(27)10-6-17-8-12-22(29-2)24(14-17)31-4/h5-15,18H,1-4H3
InChIKeyHNISNBISWUYITP-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.40
Rot. Bonds11

About 5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal

5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal (PubChem CID 91312479) has the molecular formula C24H24O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal
PubChem CID91312479
Molecular FormulaC24H24O7
Molecular Weight424.45 g/mol
Exact Mass424.15
IUPAC Name5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal
SMILESCOc1ccc(C=CC(=O)C(C=O)C(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C24H24O7/c1-28-21-11-7-16(13-23(21)30-3)5-9-19(26)18(15-25)20(27)10-6-17-8-12-22(29-2)24(14-17)31-4/h5-15,18H,1-4H3
InChIKeyHNISNBISWUYITP-UHFFFAOYSA-N
XLogP3.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal (CID 91312479) is 5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal is COc1ccc(C=CC(=O)C(C=O)C(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal?
The InChIKey is HNISNBISWUYITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O7/c1-28-21-11-7-16(13-23(21)30-3)5-9-19(26)18(15-25)20(27)10-6-17-8-12-22(29-2)24(14-17)31-4/h5-15,18H,1-4H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal?
5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal has a molecular weight of 424.45 g/mol, XLogP of 3.40, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal is sourced from PubChem (CID 91312479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).