(3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide

C18H18ClNO3 — CID 9088165

IUPAC(3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2COc3ccc(Cl)cc3C2)c1
InChIInChI=1S/C18H18ClNO3/c1-22-16-4-2-3-12(7-16)10-20-18(21)14-8-13-9-15(19)5-6-17(13)23-11-14/h2-7,9,14H,8,10-11H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyMOKXLSKBKAPZMP-AWEZNQCLSA-N
MW331.80 g/mol
LogP3.22
Rot. Bonds4

About (3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 9088165) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is (3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID9088165
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name(3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2COc3ccc(Cl)cc3C2)c1
InChIInChI=1S/C18H18ClNO3/c1-22-16-4-2-3-12(7-16)10-20-18(21)14-8-13-9-15(19)5-6-17(13)23-11-14/h2-7,9,14H,8,10-11H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyMOKXLSKBKAPZMP-AWEZNQCLSA-N
XLogP3.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 17461192
N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578299
(3R)-6-chloro-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 25465679
(3R)-6-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51940426
(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9092926
N-[(4-carbamoylphenyl)methyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 46560653
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
(3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 8545468
6-methoxy-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578255
(3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 8533007
6-chloro-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 46684270
(3S)-N-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 92713329

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 9088165) is (3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is COc1cccc(CNC(=O)[C@@H]2COc3ccc(Cl)cc3C2)c1.
What is the InChIKey of (3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is MOKXLSKBKAPZMP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-22-16-4-2-3-12(7-16)10-20-18(21)14-8-13-9-15(19)5-6-17(13)23-11-14/h2-7,9,14H,8,10-11H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 331.80 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 9088165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).