ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate

C19H17NO4 — CID 170872042

IUPACethyl 4-(benzylamino)-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1c(NCc2ccccc2)c2ccccc2oc1=O
InChIInChI=1S/C19H17NO4/c1-2-23-18(21)16-17(20-12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)24-19(16)22/h3-11,20H,2,12H2,1H3
InChIKeyNYFCQFBKIYZTGB-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.58
Rot. Bonds5

About ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate

ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate (PubChem CID 170872042) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-2-oxochromene-3-carboxylate
PubChem CID170872042
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Nameethyl 4-(benzylamino)-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1c(NCc2ccccc2)c2ccccc2oc1=O
InChIInChI=1S/C19H17NO4/c1-2-23-18(21)16-17(20-12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)24-19(16)22/h3-11,20H,2,12H2,1H3
InChIKeyNYFCQFBKIYZTGB-UHFFFAOYSA-N
XLogP3.58
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.58
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

N-[4-(benzylamino)-2-oxochromen-3-yl]benzamide
CID 17251986
ethyl 1-methyl-3-oxo-[1]benzofuro[3,2-f]chromene-2-carboxylate
CID 11594938
1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea
CID 50763402
1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
CID 50762055
N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide
CID 17252005
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
CID 852511
ethyl 2-chloro-1-benzofuran-3-carboxylate
CID 151284906
N-[4-(benzylamino)-2-oxochromen-3-yl]-2-(3-methoxyphenyl)acetamide
CID 17251997
N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide
CID 17252009
ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate
CID 3356668
N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide
CID 50778708
ethyl 4-(benzylamino)-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 20924930

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate (CID 170872042) is ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate is CCOC(=O)c1c(NCc2ccccc2)c2ccccc2oc1=O.
What is the InChIKey of ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate?
The InChIKey is NYFCQFBKIYZTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-23-18(21)16-17(20-12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)24-19(16)22/h3-11,20H,2,12H2,1H3.
What are the key properties of ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate?
ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 170872042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).