2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal

C17H16O5 — CID 91469122

IUPAC2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal
SMILESCOc1cc(C=C(C=O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C17H16O5/c1-21-16-8-11(3-5-14(16)19)7-13(10-18)12-4-6-15(20)17(9-12)22-2/h3-10,19-20H,1-2H3
InChIKeyIDJCIWTUMGTOMT-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.85
Rot. Bonds5

About 2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal

2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal (PubChem CID 91469122) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal
PubChem CID91469122
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal
SMILESCOc1cc(C=C(C=O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C17H16O5/c1-21-16-8-11(3-5-14(16)19)7-13(10-18)12-4-6-15(20)17(9-12)22-2/h3-10,19-20H,1-2H3
InChIKeyIDJCIWTUMGTOMT-UHFFFAOYSA-N
XLogP2.85
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 5379371
CID 130345281
CID 130345281
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 165355248
5-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxopent-4-enal
CID 172997033
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374752
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
1,2-dimethoxybenzene;4-hydroxy-3-methoxybenzaldehyde
CID 175414068
4-hydroxy-3-methoxybenzaldehyde;sulfuric acid
CID 174785740
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 9448567
4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CID 139058422

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal?
The IUPAC name of 2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal (CID 91469122) is 2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal.
What is the SMILES notation for 2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal?
The canonical SMILES for 2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal is COc1cc(C=C(C=O)c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal?
The InChIKey is IDJCIWTUMGTOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-21-16-8-11(3-5-14(16)19)7-13(10-18)12-4-6-15(20)17(9-12)22-2/h3-10,19-20H,1-2H3.
What are the key properties of 2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal?
2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal has a molecular weight of 300.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal is sourced from PubChem (CID 91469122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).