(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone

C27H22O7 — CID 159803973

IUPAC(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone
SMILESCOc1ccc(C(=O)c2ccccc2)c(O)c1O.O=C(c1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C14H12O4.C13H10O3/c1-18-11-8-7-10(13(16)14(11)17)12(15)9-5-3-2-4-6-9;14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h2-8,16-17H,1H3;1-8,14-15H
InChIKeyNKDPTCDLHUXAQZ-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.67
Rot. Bonds5

About (2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone

(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone (PubChem CID 159803973) has the molecular formula C27H22O7 and a molecular weight of 458.47 g/mol. Its IUPAC name is (2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone
PubChem CID159803973
Molecular FormulaC27H22O7
Molecular Weight458.47 g/mol
Exact Mass458.14
IUPAC Name(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone
SMILESCOc1ccc(C(=O)c2ccccc2)c(O)c1O.O=C(c1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C14H12O4.C13H10O3/c1-18-11-8-7-10(13(16)14(11)17)12(15)9-5-3-2-4-6-9;14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h2-8,16-17H,1H3;1-8,14-15H
InChIKeyNKDPTCDLHUXAQZ-UHFFFAOYSA-N
XLogP4.67
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hydroxy-4-methoxyphenyl)methanone;(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone;phenyl-(2,3,4,5-tetrahydroxyphenyl)methanone
CID 159984364
[4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate
CID 129260019
(2,4-dihydroxyphenyl)-(2-hydroxy-3,4-dimethoxyphenyl)methanone
CID 66596654
CID 175499515
CID 175499515
(2,3-dihydroxy-4-methoxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
CID 19910404
CID 172864174
CID 172864174
bis(2-hydroxy-4-methoxyphenyl)methanone;(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(4-methylphenyl)methanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone;phenyl-(2,3,4,5-tetrahydroxyphenyl)methanone
CID 162005390
(2,4-dihydroxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 18004169
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
(2-hydroxy-4-methoxy-3-prop-1-enylphenyl)-phenylmethanone
CID 67658213
(3-ethyl-2-hydroxy-4-methoxyphenyl)-phenylmethanone
CID 18714090
(2,3-dihydroxy-4-methoxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 19910328

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone?
The IUPAC name of (2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone (CID 159803973) is (2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone.
What is the SMILES notation for (2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone?
The canonical SMILES for (2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone is COc1ccc(C(=O)c2ccccc2)c(O)c1O.O=C(c1ccccc1)c1ccc(O)cc1O.
What is the InChIKey of (2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone?
The InChIKey is NKDPTCDLHUXAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4.C13H10O3/c1-18-11-8-7-10(13(16)14(11)17)12(15)9-5-3-2-4-6-9;14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h2-8,16-17H,1H3;1-8,14-15H.
What are the key properties of (2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone?
(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone has a molecular weight of 458.47 g/mol, XLogP of 4.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone is sourced from PubChem (CID 159803973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).