(3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide

C16H14INO2 — CID 9245036

IUPAC(3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(Nc1cccc(I)c1)[C@@H]1COc2ccccc2C1
InChIInChI=1S/C16H14INO2/c17-13-5-3-6-14(9-13)18-16(19)12-8-11-4-1-2-7-15(11)20-10-12/h1-7,9,12H,8,10H2,(H,18,19)/t12-/m0/s1
InChIKeyZQPDJSIONMKMBL-LBPRGKRZSA-N
MW379.20 g/mol
LogP3.48
Rot. Bonds2

About (3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 9245036) has the molecular formula C16H14INO2 and a molecular weight of 379.20 g/mol. Its IUPAC name is (3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID9245036
Molecular FormulaC16H14INO2
Molecular Weight379.20 g/mol
Exact Mass379.01
IUPAC Name(3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(Nc1cccc(I)c1)[C@@H]1COc2ccccc2C1
InChIInChI=1S/C16H14INO2/c17-13-5-3-6-14(9-13)18-16(19)12-8-11-4-1-2-7-15(11)20-10-12/h1-7,9,12H,8,10H2,(H,18,19)/t12-/m0/s1
InChIKeyZQPDJSIONMKMBL-LBPRGKRZSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 16648344
(3S)-N-(3-methoxyphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 40840529
N-[3-(methylaminomethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 119441088
N-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041326
N-[3-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041040
N-(4-bromophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578129
ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate
CID 134041128
N-(3-amino-4-chlorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 62057632
N-(3-amino-4-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 62057628
N-[4-(methanesulfonamido)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134042695
(3S)-N-(3-acetamido-4-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95153639
N-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 64795048

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 9245036) is (3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide is O=C(Nc1cccc(I)c1)[C@@H]1COc2ccccc2C1.
What is the InChIKey of (3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is ZQPDJSIONMKMBL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14INO2/c17-13-5-3-6-14(9-13)18-16(19)12-8-11-4-1-2-7-15(11)20-10-12/h1-7,9,12H,8,10H2,(H,18,19)/t12-/m0/s1.
What are the key properties of (3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 379.20 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 9245036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).