methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate

C20H17Cl2NO2 — CID 135385224

IUPACmethyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(-c2ccccc2)[nH]c(C(=O)OC)c1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H17Cl2NO2/c1-3-16-17(13-9-14(21)11-15(22)10-13)19(20(24)25-2)23-18(16)12-7-5-4-6-8-12/h4-11,23H,3H2,1-2H3
InChIKeyYBICTYFNBFHXCZ-UHFFFAOYSA-N
MW374.27 g/mol
LogP6.00
Rot. Bonds4

About methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate

methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate (PubChem CID 135385224) has the molecular formula C20H17Cl2NO2 and a molecular weight of 374.27 g/mol. Its IUPAC name is methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate
PubChem CID135385224
Molecular FormulaC20H17Cl2NO2
Molecular Weight374.27 g/mol
Exact Mass373.06
IUPAC Namemethyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(-c2ccccc2)[nH]c(C(=O)OC)c1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H17Cl2NO2/c1-3-16-17(13-9-14(21)11-15(22)10-13)19(20(24)25-2)23-18(16)12-7-5-4-6-8-12/h4-11,23H,3H2,1-2H3
InChIKeyYBICTYFNBFHXCZ-UHFFFAOYSA-N
XLogP6.00
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.27
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate
CID 135385489
3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid
CID 142478496
ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 12910346
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
methyl 3-(3-chlorophenyl)-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate
CID 176564325
methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate
CID 132543458
methyl 3-(3-chlorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylate
CID 166154515
methyl 3,5-diphenyl-1H-indole-2-carboxylate
CID 135386958
ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 101267439
methyl 4-(3-chlorophenyl)-2-phenyl-1H-imidazole-5-carboxylate
CID 156703620
methyl 7-chloro-3-phenyl-1H-indole-2-carboxylate
CID 166475893
(Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one
CID 102046433

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate (CID 135385224) is methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate is CCc1c(-c2ccccc2)[nH]c(C(=O)OC)c1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate?
The InChIKey is YBICTYFNBFHXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO2/c1-3-16-17(13-9-14(21)11-15(22)10-13)19(20(24)25-2)23-18(16)12-7-5-4-6-8-12/h4-11,23H,3H2,1-2H3.
What are the key properties of methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate?
methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate has a molecular weight of 374.27 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 135385224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).