ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate

C22H20N2O8 — CID 42584023

IUPACethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)c1cc2cc(OC)ccc2oc1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20N2O8/c1-3-31-20(25)12-18(13-5-4-6-15(9-13)24(28)29)23-21(26)17-11-14-10-16(30-2)7-8-19(14)32-22(17)27/h4-11,18H,3,12H2,1-2H3,(H,23,26)/t18-/m1/s1
InChIKeySAWMJCKVIGIGKA-GOSISDBHSA-N
MW440.41 g/mol
LogP3.13
Rot. Bonds8

About ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate

ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate (PubChem CID 42584023) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate
PubChem CID42584023
Molecular FormulaC22H20N2O8
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Nameethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)c1cc2cc(OC)ccc2oc1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20N2O8/c1-3-31-20(25)12-18(13-5-4-6-15(9-13)24(28)29)23-21(26)17-11-14-10-16(30-2)7-8-19(14)32-22(17)27/h4-11,18H,3,12H2,1-2H3,(H,23,26)/t18-/m1/s1
InChIKeySAWMJCKVIGIGKA-GOSISDBHSA-N
XLogP3.13
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate
CID 7044549
ethyl 3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 4010432
N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 21205557
6-methoxy-2-oxo-N-pentan-2-ylchromene-3-carboxamide
CID 133184087
ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate
CID 118281959
N'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide
CID 3131118
ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3952088
ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55879116
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55878610
ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55878599

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate?
The IUPAC name of ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate (CID 42584023) is ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate is CCOC(=O)C[C@@H](NC(=O)c1cc2cc(OC)ccc2oc1=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate?
The InChIKey is SAWMJCKVIGIGKA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20N2O8/c1-3-31-20(25)12-18(13-5-4-6-15(9-13)24(28)29)23-21(26)17-11-14-10-16(30-2)7-8-19(14)32-22(17)27/h4-11,18H,3,12H2,1-2H3,(H,23,26)/t18-/m1/s1.
What are the key properties of ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate?
ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate has a molecular weight of 440.41 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate is sourced from PubChem (CID 42584023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).