tert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H33ClN2O3 — CID 165118761

IUPACtert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC/C=C(\C)c1ccc(NC(=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c2)cc1C
InChIInChI=1S/C28H33ClN2O3/c1-7-18(2)23-11-9-22(16-19(23)3)30-26(32)21-8-10-24(25(29)17-21)20-12-14-31(15-13-20)27(33)34-28(4,5)6/h7-12,16-17H,13-15H2,1-6H3,(H,30,32)/b18-7+
InChIKeyHSIBOELDBZRMGR-CNHKJKLMSA-N
MW481.04 g/mol
LogP7.35
Rot. Bonds4

About tert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 165118761) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID165118761
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC Nametert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC/C=C(\C)c1ccc(NC(=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c2)cc1C
InChIInChI=1S/C28H33ClN2O3/c1-7-18(2)23-11-9-22(16-19(23)3)30-26(32)21-8-10-24(25(29)17-21)20-12-14-31(15-13-20)27(33)34-28(4,5)6/h7-12,16-17H,13-15H2,1-6H3,(H,30,32)/b18-7+
InChIKeyHSIBOELDBZRMGR-CNHKJKLMSA-N
XLogP7.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165118897
tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165118345
4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid
CID 172815162
tert-butyl 4-[2-chloro-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177301130
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-(4-amino-2-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162725975
tert-butyl 4-[4-[[3,5-difluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165119216
tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 165117936
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-chlorophenyl]-3-chlorobenzamide
CID 165118527
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide
CID 165118808
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118188

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 165118761) is tert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C/C=C(\C)c1ccc(NC(=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c2)cc1C.
What is the InChIKey of tert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HSIBOELDBZRMGR-CNHKJKLMSA-N. The full InChI is InChI=1S/C28H33ClN2O3/c1-7-18(2)23-11-9-22(16-19(23)3)30-26(32)21-8-10-24(25(29)17-21)20-12-14-31(15-13-20)27(33)34-28(4,5)6/h7-12,16-17H,13-15H2,1-6H3,(H,30,32)/b18-7+.
What are the key properties of tert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 481.04 g/mol, XLogP of 7.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[(E)-but-2-en-2-yl]-3-methylphenyl]carbamoyl]-2-chlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 165118761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).