(4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate

C15H12O7 — CID 175007012

IUPAC(4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate
SMILESCOc1cc(C=O)ccc1OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H12O7/c1-21-13-4-8(7-16)2-3-12(13)22-15(20)9-5-10(17)14(19)11(18)6-9/h2-7,17-19H,1H3
InChIKeyRWFBIAAEGGQTAF-UHFFFAOYSA-N
MW304.25 g/mol
LogP1.84
Rot. Bonds4

About (4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate

(4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate (PubChem CID 175007012) has the molecular formula C15H12O7 and a molecular weight of 304.25 g/mol. Its IUPAC name is (4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name(4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate
PubChem CID175007012
Molecular FormulaC15H12O7
Molecular Weight304.25 g/mol
Exact Mass304.06
IUPAC Name(4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate
SMILESCOc1cc(C=O)ccc1OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H12O7/c1-21-13-4-8(7-16)2-3-12(13)22-15(20)9-5-10(17)14(19)11(18)6-9/h2-7,17-19H,1H3
InChIKeyRWFBIAAEGGQTAF-UHFFFAOYSA-N
XLogP1.84
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate
CID 89045538
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
[2-methoxy-4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl] 3,4,5-trihydroxybenzoate
CID 101215077
(4-formyl-2-methoxyphenyl) 2-methylpropanoate
CID 539829
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
(2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175496611
(4-formyl-2-methoxyphenyl) (2S)-2-methoxypropanoate
CID 135271655
CID 130345281
CID 130345281
ethane;3-hydroxy-4-methoxybenzaldehyde
CID 145493378
(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
CID 820014
(4-formyl-2-methoxyphenyl) 6-(2-fluoroprop-2-enoyloxy)naphthalene-2-carboxylate
CID 134189637

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate?
The IUPAC name of (4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate (CID 175007012) is (4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate.
What is the SMILES notation for (4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate?
The canonical SMILES for (4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate is COc1cc(C=O)ccc1OC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of (4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate?
The InChIKey is RWFBIAAEGGQTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O7/c1-21-13-4-8(7-16)2-3-12(13)22-15(20)9-5-10(17)14(19)11(18)6-9/h2-7,17-19H,1H3.
What are the key properties of (4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate?
(4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate has a molecular weight of 304.25 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 175007012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).