(3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide

C18H15Cl3N2O3 — CID 9090624

IUPAC(3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(CNC(=O)[C@@H]1COc2ccc(Cl)cc2C1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H15Cl3N2O3/c19-12-2-4-16-10(6-12)5-11(9-26-16)18(25)22-8-17(24)23-15-7-13(20)1-3-14(15)21/h1-4,6-7,11H,5,8-9H2,(H,22,25)(H,23,24)/t11-/m0/s1
InChIKeyZVTMRMIQJJQRPY-NSHDSACASA-N
MW413.69 g/mol
LogP3.95
Rot. Bonds4

About (3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 9090624) has the molecular formula C18H15Cl3N2O3 and a molecular weight of 413.69 g/mol. Its IUPAC name is (3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID9090624
Molecular FormulaC18H15Cl3N2O3
Molecular Weight413.69 g/mol
Exact Mass412.01
IUPAC Name(3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(CNC(=O)[C@@H]1COc2ccc(Cl)cc2C1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H15Cl3N2O3/c19-12-2-4-16-10(6-12)5-11(9-26-16)18(25)22-8-17(24)23-15-7-13(20)1-3-14(15)21/h1-4,6-7,11H,5,8-9H2,(H,22,25)(H,23,24)/t11-/m0/s1
InChIKeyZVTMRMIQJJQRPY-NSHDSACASA-N
XLogP3.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.69
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide with MolForge

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Related Compounds

3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
CID 124704665
(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9092926
(3R)-6-chloro-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 25465679
(3R)-6-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9083772
(3R)-6-chloro-N-(2-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9074373
(3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 8533007
(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9456836
3-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119683795
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 119547491
N-[(4-carbamoylphenyl)methyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 46560653
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8640640

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 9090624) is (3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide is O=C(CNC(=O)[C@@H]1COc2ccc(Cl)cc2C1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of (3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is ZVTMRMIQJJQRPY-NSHDSACASA-N. The full InChI is InChI=1S/C18H15Cl3N2O3/c19-12-2-4-16-10(6-12)5-11(9-26-16)18(25)22-8-17(24)23-15-7-13(20)1-3-14(15)21/h1-4,6-7,11H,5,8-9H2,(H,22,25)(H,23,24)/t11-/m0/s1.
What are the key properties of (3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 413.69 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 9090624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).