(6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate

C24H25ClO5 — CID 5093975

IUPAC(6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate
SMILESCCCCCCc1c(C)c2cc(Cl)c(OC(=O)c3ccc(OC)cc3)cc2oc1=O
InChIInChI=1S/C24H25ClO5/c1-4-5-6-7-8-18-15(2)19-13-20(25)22(14-21(19)29-24(18)27)30-23(26)16-9-11-17(28-3)12-10-16/h9-14H,4-8H2,1-3H3
InChIKeyYQFXLHWWCHUBHW-UHFFFAOYSA-N
MW428.91 g/mol
LogP6.11
Rot. Bonds8

About (6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate

(6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate (PubChem CID 5093975) has the molecular formula C24H25ClO5 and a molecular weight of 428.91 g/mol. Its IUPAC name is (6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate.

Molecular Properties

Compound Name(6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate
PubChem CID5093975
Molecular FormulaC24H25ClO5
Molecular Weight428.91 g/mol
Exact Mass428.14
IUPAC Name(6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate
SMILESCCCCCCc1c(C)c2cc(Cl)c(OC(=O)c3ccc(OC)cc3)cc2oc1=O
InChIInChI=1S/C24H25ClO5/c1-4-5-6-7-8-18-15(2)19-13-20(25)22(14-21(19)29-24(18)27)30-23(26)16-9-11-17(28-3)12-10-16/h9-14H,4-8H2,1-3H3
InChIKeyYQFXLHWWCHUBHW-UHFFFAOYSA-N
XLogP6.11
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.91
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 40545511
6-chloro-3-hexyl-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 40545512
methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1294723
3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one
CID 19927645
7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
CID 2338664
[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4914071
(2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate
CID 10368893
4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
CID 101427828
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate
CID 18131820

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate?
The IUPAC name of (6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate (CID 5093975) is (6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate.
What is the SMILES notation for (6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate?
The canonical SMILES for (6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate is CCCCCCc1c(C)c2cc(Cl)c(OC(=O)c3ccc(OC)cc3)cc2oc1=O.
What is the InChIKey of (6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate?
The InChIKey is YQFXLHWWCHUBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClO5/c1-4-5-6-7-8-18-15(2)19-13-20(25)22(14-21(19)29-24(18)27)30-23(26)16-9-11-17(28-3)12-10-16/h9-14H,4-8H2,1-3H3.
What are the key properties of (6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate?
(6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate has a molecular weight of 428.91 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate is sourced from PubChem (CID 5093975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).