7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one

C23H25ClO3 — CID 2338664

IUPAC7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
SMILESCCCCCCc1c(C)c2ccc(OCc3ccc(Cl)cc3)cc2oc1=O
InChIInChI=1S/C23H25ClO3/c1-3-4-5-6-7-21-16(2)20-13-12-19(14-22(20)27-23(21)25)26-15-17-8-10-18(24)11-9-17/h8-14H,3-7,15H2,1-2H3
InChIKeyAIPAPUKXZGOAKB-UHFFFAOYSA-N
MW384.90 g/mol
LogP6.46
Rot. Bonds8

About 7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one

7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one (PubChem CID 2338664) has the molecular formula C23H25ClO3 and a molecular weight of 384.90 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
PubChem CID2338664
Molecular FormulaC23H25ClO3
Molecular Weight384.90 g/mol
Exact Mass384.15
IUPAC Name7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
SMILESCCCCCCc1c(C)c2ccc(OCc3ccc(Cl)cc3)cc2oc1=O
InChIInChI=1S/C23H25ClO3/c1-3-4-5-6-7-21-16(2)20-13-12-19(14-22(20)27-23(21)25)26-15-17-8-10-18(24)11-9-17/h8-14H,3-7,15H2,1-2H3
InChIKeyAIPAPUKXZGOAKB-UHFFFAOYSA-N
XLogP6.46
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.90
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
CID 1304340
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 7447692
3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
CID 4282773
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenyl)-4-methylchromen-2-one
CID 44963440
3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 2927077
3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 1295423
3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963498
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one
CID 88671369
3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 879390

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one?
The IUPAC name of 7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one (CID 2338664) is 7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one?
The canonical SMILES for 7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one is CCCCCCc1c(C)c2ccc(OCc3ccc(Cl)cc3)cc2oc1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one?
The InChIKey is AIPAPUKXZGOAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO3/c1-3-4-5-6-7-21-16(2)20-13-12-19(14-22(20)27-23(21)25)26-15-17-8-10-18(24)11-9-17/h8-14H,3-7,15H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one?
7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one has a molecular weight of 384.90 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one is sourced from PubChem (CID 2338664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).