4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-1-ylmethyl]chromen-2-one

C29H18O6 — CID 54734089

IUPAC4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-1-ylmethyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1c(O)c2ccccc2oc1=O)c1cccc2ccccc12
InChIInChI=1S/C29H18O6/c30-26-19-11-3-5-14-21(19)34-28(32)24(26)23(18-13-7-9-16-8-1-2-10-17(16)18)25-27(31)20-12-4-6-15-22(20)35-29(25)33/h1-15,23,30-31H
InChIKeyWMVNKNRSWVMJJS-UHFFFAOYSA-N
MW462.46 g/mol
LogP5.64
Rot. Bonds3

About 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-1-ylmethyl]chromen-2-one

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-1-ylmethyl]chromen-2-one (PubChem CID 54734089) has the molecular formula C29H18O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-1-ylmethyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-1-ylmethyl]chromen-2-one
PubChem CID54734089
Molecular FormulaC29H18O6
Molecular Weight462.46 g/mol
Exact Mass462.11
IUPAC Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-1-ylmethyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1c(O)c2ccccc2oc1=O)c1cccc2ccccc12
InChIInChI=1S/C29H18O6/c30-26-19-11-3-5-14-21(19)34-28(32)24(26)23(18-13-7-9-16-8-1-2-10-17(16)18)25-27(31)20-12-4-6-15-22(20)35-29(25)33/h1-15,23,30-31H
InChIKeyWMVNKNRSWVMJJS-UHFFFAOYSA-N
XLogP5.64
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

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CID 54680676
Phenprocoumon
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Coumatetralyl
CID 54678504
Difenacoum
CID 54676884
(S)-Warfarin
CID 54688261
Flocoumafen
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(R)-Warfarin
CID 54684598
S,R-Warfarin alcohol
CID 54723704
3,3'-(4-Isopropylbenzylidene)bis(4-hydroxycoumarin)
CID 54677783
Phenyl 1-hydroxy-2-naphthoate
CID 67236

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-1-ylmethyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-1-ylmethyl]chromen-2-one (CID 54734089) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-1-ylmethyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-1-ylmethyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-1-ylmethyl]chromen-2-one is O=c1oc2ccccc2c(O)c1C(c1c(O)c2ccccc2oc1=O)c1cccc2ccccc12.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-1-ylmethyl]chromen-2-one?
The InChIKey is WMVNKNRSWVMJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18O6/c30-26-19-11-3-5-14-21(19)34-28(32)24(26)23(18-13-7-9-16-8-1-2-10-17(16)18)25-27(31)20-12-4-6-15-22(20)35-29(25)33/h1-15,23,30-31H.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-1-ylmethyl]chromen-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-1-ylmethyl]chromen-2-one has a molecular weight of 462.46 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-1-ylmethyl]chromen-2-one is sourced from PubChem (CID 54734089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).