ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate

C22H20ClNO6 — CID 2139759

IUPACethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1cc2cccc(OC)c2oc1=O)c1ccccc1Cl
InChIInChI=1S/C22H20ClNO6/c1-3-29-19(25)12-17(14-8-4-5-9-16(14)23)24-21(26)15-11-13-7-6-10-18(28-2)20(13)30-22(15)27/h4-11,17H,3,12H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyPQHHAUBCWXPDQM-KRWDZBQOSA-N
MW429.86 g/mol
LogP3.88
Rot. Bonds7

About ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate

ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate (PubChem CID 2139759) has the molecular formula C22H20ClNO6 and a molecular weight of 429.86 g/mol. Its IUPAC name is ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate
PubChem CID2139759
Molecular FormulaC22H20ClNO6
Molecular Weight429.86 g/mol
Exact Mass429.10
IUPAC Nameethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1cc2cccc(OC)c2oc1=O)c1ccccc1Cl
InChIInChI=1S/C22H20ClNO6/c1-3-29-19(25)12-17(14-8-4-5-9-16(14)23)24-21(26)15-11-13-7-6-10-18(28-2)20(13)30-22(15)27/h4-11,17H,3,12H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyPQHHAUBCWXPDQM-KRWDZBQOSA-N
XLogP3.88
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 4010432
ethyl (3R)-3-(2-chlorophenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 7045199
ethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 2168788
ethyl (3S)-3-(2-chlorophenyl)-3-[(2-fluorobenzoyl)amino]propanoate
CID 7310515
(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid
CID 10493768
ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3952088
ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate
CID 7044549
ethyl 3-(2-chlorophenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 5164713
N-(2-hydroxy-2-naphthalen-1-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 90497338
ethyl (3R)-3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 7045197
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate?
The IUPAC name of ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate (CID 2139759) is ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate?
The canonical SMILES for ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate is CCOC(=O)C[C@H](NC(=O)c1cc2cccc(OC)c2oc1=O)c1ccccc1Cl.
What is the InChIKey of ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate?
The InChIKey is PQHHAUBCWXPDQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20ClNO6/c1-3-29-19(25)12-17(14-8-4-5-9-16(14)23)24-21(26)15-11-13-7-6-10-18(28-2)20(13)30-22(15)27/h4-11,17H,3,12H2,1-2H3,(H,24,26)/t17-/m0/s1.
What are the key properties of ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate?
ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate has a molecular weight of 429.86 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate is sourced from PubChem (CID 2139759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).