(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate

C22H20ClNO5 — CID 7563990

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate
SMILESCc1cc2oc(=O)cc(COC(=O)[C@H](C)NC(=O)c3ccc(Cl)cc3)c2cc1C
InChIInChI=1S/C22H20ClNO5/c1-12-8-18-16(10-20(25)29-19(18)9-13(12)2)11-28-22(27)14(3)24-21(26)15-4-6-17(23)7-5-15/h4-10,14H,11H2,1-3H3,(H,24,26)/t14-/m0/s1
InChIKeyGGWLUPQNQKEVMD-AWEZNQCLSA-N
MW413.86 g/mol
LogP3.92
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate (PubChem CID 7563990) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate
PubChem CID7563990
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate
SMILESCc1cc2oc(=O)cc(COC(=O)[C@H](C)NC(=O)c3ccc(Cl)cc3)c2cc1C
InChIInChI=1S/C22H20ClNO5/c1-12-8-18-16(10-20(25)29-19(18)9-13(12)2)11-28-22(27)14(3)24-21(26)15-4-6-17(23)7-5-15/h4-10,14H,11H2,1-3H3,(H,24,26)/t14-/m0/s1
InChIKeyGGWLUPQNQKEVMD-AWEZNQCLSA-N
XLogP3.92
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882489
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate
CID 55884948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate
CID 55379892
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3288481
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 4844947
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926558
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 8788122
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate (CID 7563990) is (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate is Cc1cc2oc(=O)cc(COC(=O)[C@H](C)NC(=O)c3ccc(Cl)cc3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate?
The InChIKey is GGWLUPQNQKEVMD-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-12-8-18-16(10-20(25)29-19(18)9-13(12)2)11-28-22(27)14(3)24-21(26)15-4-6-17(23)7-5-15/h4-10,14H,11H2,1-3H3,(H,24,26)/t14-/m0/s1.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate has a molecular weight of 413.86 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 7563990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).