ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate

C23H25ClN2O4 — CID 53237425

IUPACethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(NC=O)Oc2cc(N(CC)CC)ccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O4/c1-4-26(5-2)17-11-12-18-19(13-17)30-22(25-14-27)21(23(28)29-6-3)20(18)15-7-9-16(24)10-8-15/h7-14,20H,4-6H2,1-3H3,(H,25,27)
InChIKeyPMPOQOWDBOHLCS-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.23
Rot. Bonds8

About ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate

ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate (PubChem CID 53237425) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate
PubChem CID53237425
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Nameethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(NC=O)Oc2cc(N(CC)CC)ccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O4/c1-4-26(5-2)17-11-12-18-19(13-17)30-22(25-14-27)21(23(28)29-6-3)20(18)15-7-9-16(24)10-8-15/h7-14,20H,4-6H2,1-3H3,(H,25,27)
InChIKeyPMPOQOWDBOHLCS-UHFFFAOYSA-N
XLogP4.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 71675639
N'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide
CID 51039561
ethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391321
2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol
CID 59211315
ethyl 2-amino-7-hydroxy-4-(4-methoxyphenyl)-4H-chromene-3-carboxylate
CID 3326186
[3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone
CID 70402921
ethyl N,N-bis(4-chlorophenyl)carbamate
CID 67612549
ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 175647610
trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate
CID 139607722
(4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 95167191
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate (CID 53237425) is ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate is CCOC(=O)C1=C(NC=O)Oc2cc(N(CC)CC)ccc2C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate?
The InChIKey is PMPOQOWDBOHLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-4-26(5-2)17-11-12-18-19(13-17)30-22(25-14-27)21(23(28)29-6-3)20(18)15-7-9-16(24)10-8-15/h7-14,20H,4-6H2,1-3H3,(H,25,27).
What are the key properties of ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate has a molecular weight of 428.92 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate is sourced from PubChem (CID 53237425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).