3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one

C32H28O6 — CID 154040845

IUPAC3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one
SMILESCOc1cc2c(cc1OCc1ccc(C(=O)c3ccccc3)cc1)oc(=O)c1cc(C(C)CCO)ccc12
InChIInChI=1S/C32H28O6/c1-20(14-15-33)24-12-13-25-26-17-29(36-2)30(18-28(26)38-32(35)27(25)16-24)37-19-21-8-10-23(11-9-21)31(34)22-6-4-3-5-7-22/h3-13,16-18,20,33H,14-15,19H2,1-2H3
InChIKeyAAHPTLHFMOZNGE-UHFFFAOYSA-N
MW508.57 g/mol
LogP6.25
Rot. Bonds9

About 3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one

3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one (PubChem CID 154040845) has the molecular formula C32H28O6 and a molecular weight of 508.57 g/mol. Its IUPAC name is 3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one
PubChem CID154040845
Molecular FormulaC32H28O6
Molecular Weight508.57 g/mol
Exact Mass508.19
IUPAC Name3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one
SMILESCOc1cc2c(cc1OCc1ccc(C(=O)c3ccccc3)cc1)oc(=O)c1cc(C(C)CCO)ccc12
InChIInChI=1S/C32H28O6/c1-20(14-15-33)24-12-13-25-26-17-29(36-2)30(18-28(26)38-32(35)27(25)16-24)37-19-21-8-10-23(11-9-21)31(34)22-6-4-3-5-7-22/h3-13,16-18,20,33H,14-15,19H2,1-2H3
InChIKeyAAHPTLHFMOZNGE-UHFFFAOYSA-N
XLogP6.25
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-(1-hydroxyethyl)-2-methoxy-3-[(4-methylphenyl)methoxy]benzo[c]chromen-6-one
CID 11999627
8-acetyl-3-[(4-fluorophenyl)methoxy]-2-methoxybenzo[c]chromen-6-one
CID 11999750
8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 66645164
3-ethoxy-2-methoxy-8-propan-2-ylbenzo[c]chromen-6-one
CID 130455889
2-(hydroxymethyl)-6-methoxy-7-phenylmethoxychromen-4-one
CID 126484702
2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one
CID 143579293
7,9-dimethoxy-2,3-bis(phenylmethoxy)benzo[c]chromen-6-one
CID 102527760
3-hydroxy-2-methoxy-8-propan-2-ylbenzo[c]chromen-6-one
CID 11999160
3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one
CID 10810185
3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one
CID 53374452
7-benzoyl-3-methoxychromen-2-one
CID 174796943
1-(4-methoxy-3-phenylmethoxyphenyl)-4-methylpentan-1-one
CID 19049285

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one?
The IUPAC name of 3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one (CID 154040845) is 3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one.
What is the SMILES notation for 3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one?
The canonical SMILES for 3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one is COc1cc2c(cc1OCc1ccc(C(=O)c3ccccc3)cc1)oc(=O)c1cc(C(C)CCO)ccc12.
What is the InChIKey of 3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one?
The InChIKey is AAHPTLHFMOZNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O6/c1-20(14-15-33)24-12-13-25-26-17-29(36-2)30(18-28(26)38-32(35)27(25)16-24)37-19-21-8-10-23(11-9-21)31(34)22-6-4-3-5-7-22/h3-13,16-18,20,33H,14-15,19H2,1-2H3.
What are the key properties of 3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one?
3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one has a molecular weight of 508.57 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one is sourced from PubChem (CID 154040845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).