[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate

C28H24ClNO6 — CID 19185591

IUPAC[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate
SMILESCc1cc(Cl)ccc1OC(C)C(=O)Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C28H24ClNO6/c1-17-14-21(29)9-11-24(17)34-18(2)27(32)35-22-10-8-20-15-23(28(33)36-25(20)16-22)26(31)30-13-12-19-6-4-3-5-7-19/h3-11,14-16,18H,12-13H2,1-2H3,(H,30,31)
InChIKeyAKAOHRIPNRQTFR-UHFFFAOYSA-N
MW505.95 g/mol
LogP5.10
Rot. Bonds8

About [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate

[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate (PubChem CID 19185591) has the molecular formula C28H24ClNO6 and a molecular weight of 505.95 g/mol. Its IUPAC name is [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate
PubChem CID19185591
Molecular FormulaC28H24ClNO6
Molecular Weight505.95 g/mol
Exact Mass505.13
IUPAC Name[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate
SMILESCc1cc(Cl)ccc1OC(C)C(=O)Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C28H24ClNO6/c1-17-14-21(29)9-11-24(17)34-18(2)27(32)35-22-10-8-20-15-23(28(33)36-25(20)16-22)26(31)30-13-12-19-6-4-3-5-7-19/h3-11,14-16,18H,12-13H2,1-2H3,(H,30,31)
InChIKeyAKAOHRIPNRQTFR-UHFFFAOYSA-N
XLogP5.10
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.95
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19185547
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180581
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate
CID 19185737
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate
CID 19187275
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate
CID 19187357
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
CID 19185670
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19186454
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-oxochromene-3-carboxamide
CID 51201859
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 3-chlorobenzoate
CID 19185817
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 19187487
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate?
The IUPAC name of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate (CID 19185591) is [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate.
What is the SMILES notation for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate?
The canonical SMILES for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate is Cc1cc(Cl)ccc1OC(C)C(=O)Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1.
What is the InChIKey of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate?
The InChIKey is AKAOHRIPNRQTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO6/c1-17-14-21(29)9-11-24(17)34-18(2)27(32)35-22-10-8-20-15-23(28(33)36-25(20)16-22)26(31)30-13-12-19-6-4-3-5-7-19/h3-11,14-16,18H,12-13H2,1-2H3,(H,30,31).
What are the key properties of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate?
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate has a molecular weight of 505.95 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-chloro-2-methylphenoxy)propanoate is sourced from PubChem (CID 19185591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).