3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one

C27H28O7 — CID 53374452

IUPAC3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one
SMILESCCC(C)(O)c1ccc2c(c1)c(=O)oc1cc(OCc3cc(OC)cc(OC)c3)c(OC)cc12
InChIInChI=1S/C27H28O7/c1-6-27(2,29)17-7-8-20-21-13-24(32-5)25(14-23(21)34-26(28)22(20)11-17)33-15-16-9-18(30-3)12-19(10-16)31-4/h7-14,29H,6,15H2,1-5H3
InChIKeyRTXRJFLHFJHTFV-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.17
Rot. Bonds8

About 3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one

3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one (PubChem CID 53374452) has the molecular formula C27H28O7 and a molecular weight of 464.51 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one
PubChem CID53374452
Molecular FormulaC27H28O7
Molecular Weight464.51 g/mol
Exact Mass464.18
IUPAC Name3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one
SMILESCCC(C)(O)c1ccc2c(c1)c(=O)oc1cc(OCc3cc(OC)cc(OC)c3)c(OC)cc12
InChIInChI=1S/C27H28O7/c1-6-27(2,29)17-7-8-20-21-13-24(32-5)25(14-23(21)34-26(28)22(20)11-17)33-15-16-9-18(30-3)12-19(10-16)31-4/h7-14,29H,6,15H2,1-5H3
InChIKeyRTXRJFLHFJHTFV-UHFFFAOYSA-N
XLogP5.17
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one with MolForge

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Related Compounds

8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 66645164
8-acetyl-3-[(4-fluorophenyl)methoxy]-2-methoxybenzo[c]chromen-6-one
CID 11999750
8-(1-hydroxyethyl)-2-methoxy-3-[(4-methylphenyl)methoxy]benzo[c]chromen-6-one
CID 11999627
7,9-dimethoxy-2,3-bis(phenylmethoxy)benzo[c]chromen-6-one
CID 102527760
3-ethoxy-2-methoxy-8-propan-2-ylbenzo[c]chromen-6-one
CID 130455889
8-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 1347567
3-[(4-benzoylphenyl)methoxy]-8-(4-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one
CID 154040845
3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one
CID 1332673
2-(4-methoxyphenyl)butan-2-ol
CID 10307904
(2R)-2-(4-methoxy-3-methylphenyl)butan-2-ol
CID 97294196
2-(hydroxymethyl)-6-methoxy-7-phenylmethoxychromen-4-one
CID 126484702
3-hydroxy-8,10-dimethoxybenzo[c]chromen-6-one
CID 169439551

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one?
The IUPAC name of 3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one (CID 53374452) is 3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one.
What is the SMILES notation for 3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one?
The canonical SMILES for 3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one is CCC(C)(O)c1ccc2c(c1)c(=O)oc1cc(OCc3cc(OC)cc(OC)c3)c(OC)cc12.
What is the InChIKey of 3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one?
The InChIKey is RTXRJFLHFJHTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O7/c1-6-27(2,29)17-7-8-20-21-13-24(32-5)25(14-23(21)34-26(28)22(20)11-17)33-15-16-9-18(30-3)12-19(10-16)31-4/h7-14,29H,6,15H2,1-5H3.
What are the key properties of 3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one?
3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one has a molecular weight of 464.51 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenyl)methoxy]-8-(2-hydroxybutan-2-yl)-2-methoxybenzo[c]chromen-6-one is sourced from PubChem (CID 53374452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).