2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one

C27H28O4 — CID 5161769

IUPAC2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one
SMILESCCCCCCc1cc2c(cc1OCc1ccccc1OC)oc(=O)c1ccccc12
InChIInChI=1S/C27H28O4/c1-3-4-5-6-11-19-16-23-21-13-8-9-14-22(21)27(28)31-26(23)17-25(19)30-18-20-12-7-10-15-24(20)29-2/h7-10,12-17H,3-6,11,18H2,1-2H3
InChIKeyAERZNJXXXSSFFJ-UHFFFAOYSA-N
MW416.52 g/mol
LogP6.66
Rot. Bonds9

About 2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one

2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one (PubChem CID 5161769) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one.

Molecular Properties

Compound Name2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one
PubChem CID5161769
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one
SMILESCCCCCCc1cc2c(cc1OCc1ccccc1OC)oc(=O)c1ccccc12
InChIInChI=1S/C27H28O4/c1-3-4-5-6-11-19-16-23-21-13-8-9-14-22(21)27(28)31-26(23)17-25(19)30-18-20-12-7-10-15-24(20)29-2/h7-10,12-17H,3-6,11,18H2,1-2H3
InChIKeyAERZNJXXXSSFFJ-UHFFFAOYSA-N
XLogP6.66
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-2-tetradecylbenzene
CID 69169530
2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 87717037
3-benzyl-5-methoxy-7-pentylchromen-2-one
CID 70677805
5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one
CID 70678098
2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 7150050
2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid
CID 3664205
6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid
CID 23085549
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-decyl-2-ethoxybenzene
CID 175243335
1-heptyl-2-octadecoxybenzene
CID 139667653
2-butylbenzo[f]chromen-3-one
CID 162410575
2-heptadecyl-6-methoxyphenol
CID 10713705

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one?
The IUPAC name of 2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one (CID 5161769) is 2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one.
What is the SMILES notation for 2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one?
The canonical SMILES for 2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one is CCCCCCc1cc2c(cc1OCc1ccccc1OC)oc(=O)c1ccccc12.
What is the InChIKey of 2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one?
The InChIKey is AERZNJXXXSSFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-3-4-5-6-11-19-16-23-21-13-8-9-14-22(21)27(28)31-26(23)17-25(19)30-18-20-12-7-10-15-24(20)29-2/h7-10,12-17H,3-6,11,18H2,1-2H3.
What are the key properties of 2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one?
2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one has a molecular weight of 416.52 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one is sourced from PubChem (CID 5161769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).