2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane

C37H48Cl2N2O2 — CID 143134853

IUPAC2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane
SMILESC=C1C(C)=CC=CN1/C=C(\C)c1ccc(C[C@@H](CCO)NC(=O)c2ccc(C3(CC)C(C)C3C)c(Cl)c2Cl)cc1.CCC
InChIInChI=1S/C34H40Cl2N2O2.C3H8/c1-7-34(23(4)24(34)5)30-15-14-29(31(35)32(30)36)33(40)37-28(16-18-39)19-26-10-12-27(13-11-26)22(3)20-38-17-8-9-21(2)25(38)6;1-3-2/h8-15,17,20,23-24,28,39H,6-7,16,18-19H2,1-5H3,(H,37,40);3H2,1-2H3/b22-20+;/t23?,24?,28-,34?;/m1./s1
InChIKeyIVJRCHMXRJJNGN-VZCXEBFASA-N
MW623.71 g/mol
LogP9.72
Rot. Bonds10

About 2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane

2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane (PubChem CID 143134853) has the molecular formula C37H48Cl2N2O2 and a molecular weight of 623.71 g/mol. Its IUPAC name is 2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane.

Molecular Properties

Compound Name2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane
PubChem CID143134853
Molecular FormulaC37H48Cl2N2O2
Molecular Weight623.71 g/mol
Exact Mass622.31
IUPAC Name2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane
SMILESC=C1C(C)=CC=CN1/C=C(\C)c1ccc(C[C@@H](CCO)NC(=O)c2ccc(C3(CC)C(C)C3C)c(Cl)c2Cl)cc1.CCC
InChIInChI=1S/C34H40Cl2N2O2.C3H8/c1-7-34(23(4)24(34)5)30-15-14-29(31(35)32(30)36)33(40)37-28(16-18-39)19-26-10-12-27(13-11-26)22(3)20-38-17-8-9-21(2)25(38)6;1-3-2/h8-15,17,20,23-24,28,39H,6-7,16,18-19H2,1-5H3,(H,37,40);3H2,1-2H3/b22-20+;/t23?,24?,28-,34?;/m1./s1
InChIKeyIVJRCHMXRJJNGN-VZCXEBFASA-N
XLogP9.72
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane?
The IUPAC name of 2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane (CID 143134853) is 2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane.
What is the SMILES notation for 2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane?
The canonical SMILES for 2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane is C=C1C(C)=CC=CN1/C=C(\C)c1ccc(C[C@@H](CCO)NC(=O)c2ccc(C3(CC)C(C)C3C)c(Cl)c2Cl)cc1.CCC.
What is the InChIKey of 2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane?
The InChIKey is IVJRCHMXRJJNGN-VZCXEBFASA-N. The full InChI is InChI=1S/C34H40Cl2N2O2.C3H8/c1-7-34(23(4)24(34)5)30-15-14-29(31(35)32(30)36)33(40)37-28(16-18-39)19-26-10-12-27(13-11-26)22(3)20-38-17-8-9-21(2)25(38)6;1-3-2/h8-15,17,20,23-24,28,39H,6-7,16,18-19H2,1-5H3,(H,37,40);3H2,1-2H3/b22-20+;/t23?,24?,28-,34?;/m1./s1.
What are the key properties of 2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane?
2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane has a molecular weight of 623.71 g/mol, XLogP of 9.72, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane is sourced from PubChem (CID 143134853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).