benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate

C18H16ClNO2 — CID 11507904

IUPACbenzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H16ClNO2/c19-17-8-6-15(7-9-17)16-10-11-20(12-16)18(21)22-13-14-4-2-1-3-5-14/h1-10H,11-13H2
InChIKeyBXWIVAKFYCSJGZ-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.38
Rot. Bonds3

About benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate

benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 11507904) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID11507904
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Namebenzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H16ClNO2/c19-17-8-6-15(7-9-17)16-10-11-20(12-16)18(21)22-13-14-4-2-1-3-5-14/h1-10H,11-13H2
InChIKeyBXWIVAKFYCSJGZ-UHFFFAOYSA-N
XLogP4.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
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benzyl 4-(3-fluoro-5-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163734698
5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate (CID 11507904) is benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate is O=C(OCc1ccccc1)N1CC=C(c2ccc(Cl)cc2)C1.
What is the InChIKey of benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is BXWIVAKFYCSJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c19-17-8-6-15(7-9-17)16-10-11-20(12-16)18(21)22-13-14-4-2-1-3-5-14/h1-10H,11-13H2.
What are the key properties of benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate?
benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 313.78 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 11507904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).