2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide

C24H20Cl2N2O3 — CID 2196671

IUPAC2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide
SMILESO=C(NC[C@H]1OCCc2ccccc21)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H20Cl2N2O3/c25-17-7-10-20(21(26)13-17)24(30)28-18-8-5-16(6-9-18)23(29)27-14-22-19-4-2-1-3-15(19)11-12-31-22/h1-10,13,22H,11-12,14H2,(H,27,29)(H,28,30)/t22-/m1/s1
InChIKeyYWTPWFYRUWTTOA-JOCHJYFZSA-N
MW455.34 g/mol
LogP5.29
Rot. Bonds5

About 2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide

2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide (PubChem CID 2196671) has the molecular formula C24H20Cl2N2O3 and a molecular weight of 455.34 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide
PubChem CID2196671
Molecular FormulaC24H20Cl2N2O3
Molecular Weight455.34 g/mol
Exact Mass454.09
IUPAC Name2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide
SMILESO=C(NC[C@H]1OCCc2ccccc21)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H20Cl2N2O3/c25-17-7-10-20(21(26)13-17)24(30)28-18-8-5-16(6-9-18)23(29)27-14-22-19-4-2-1-3-15(19)11-12-31-22/h1-10,13,22H,11-12,14H2,(H,27,29)(H,28,30)/t22-/m1/s1
InChIKeyYWTPWFYRUWTTOA-JOCHJYFZSA-N
XLogP5.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]-2-nitrobenzamide
CID 2196990
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
2,4-dichloro-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 40740660
N-[4-(2-benzamidoethylcarbamoyl)phenyl]-2,4-dichlorobenzamide
CID 121063142
N-[4-(benzylcarbamoyl)phenyl]-2,4-dichlorobenzamide
CID 1237676
2,4-dichloro-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17202248
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 99930525
N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 45131247
3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide
CID 99974339
2,4-dichloro-N-[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]benzamide
CID 2263896
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide
CID 3220568
2,4-dichloro-N-(oxiran-2-ylmethyl)benzamide
CID 102548411

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide (CID 2196671) is 2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide is O=C(NC[C@H]1OCCc2ccccc21)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide?
The InChIKey is YWTPWFYRUWTTOA-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H20Cl2N2O3/c25-17-7-10-20(21(26)13-17)24(30)28-18-8-5-16(6-9-18)23(29)27-14-22-19-4-2-1-3-15(19)11-12-31-22/h1-10,13,22H,11-12,14H2,(H,27,29)(H,28,30)/t22-/m1/s1.
What are the key properties of 2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide?
2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide has a molecular weight of 455.34 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 2196671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).