ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C27H32N2O3 — CID 11743549

IUPACethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc2)c1C
InChIInChI=1S/C27H32N2O3/c1-7-32-26(31)24-17(2)23(18(3)29-24)20-10-12-21(13-11-20)25(30)28-16-19-8-14-22(15-9-19)27(4,5)6/h8-15,29H,7,16H2,1-6H3,(H,28,30)
InChIKeyXMGBEJAKKAVHFP-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.70
Rot. Bonds6

About ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 11743549) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID11743549
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Nameethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc2)c1C
InChIInChI=1S/C27H32N2O3/c1-7-32-26(31)24-17(2)23(18(3)29-24)20-10-12-21(13-11-20)25(30)28-16-19-8-14-22(15-9-19)27(4,5)6/h8-15,29H,7,16H2,1-6H3,(H,28,30)
InChIKeyXMGBEJAKKAVHFP-UHFFFAOYSA-N
XLogP5.70
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
ethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 10452357
4-tert-butyl-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115577854
4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 169203987
ethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate
CID 18168226
4-tert-butyl-N-[(2,5-diethylphenyl)methyl]benzamide
CID 100668816
N-[[4-(aminomethyl)phenyl]methyl]-4-ethylbenzamide
CID 60918762
4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
ethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 101193887
ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 68908870
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 11743549) is ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(-c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc2)c1C.
What is the InChIKey of ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is XMGBEJAKKAVHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-7-32-26(31)24-17(2)23(18(3)29-24)20-10-12-21(13-11-20)25(30)28-16-19-8-14-22(15-9-19)27(4,5)6/h8-15,29H,7,16H2,1-6H3,(H,28,30).
What are the key properties of ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11743549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).