benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

C30H30N2O4 — CID 11134630

IUPACbenzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESC=C(c1[nH]c(C(=O)OCc2ccccc2)c(C)c1C)c1[nH]c(C(=O)OCc2ccccc2)c(C)c1C
InChIInChI=1S/C30H30N2O4/c1-18-20(3)27(29(33)35-16-23-12-8-6-9-13-23)31-25(18)22(5)26-19(2)21(4)28(32-26)30(34)36-17-24-14-10-7-11-15-24/h6-15,31-32H,5,16-17H2,1-4H3
InChIKeyHHPBMCGRDUXSDL-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.35
Rot. Bonds8

About benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 11134630) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID11134630
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Namebenzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESC=C(c1[nH]c(C(=O)OCc2ccccc2)c(C)c1C)c1[nH]c(C(=O)OCc2ccccc2)c(C)c1C
InChIInChI=1S/C30H30N2O4/c1-18-20(3)27(29(33)35-16-23-12-8-6-9-13-23)31-25(18)22(5)26-19(2)21(4)28(32-26)30(34)36-17-24-14-10-7-11-15-24/h6-15,31-32H,5,16-17H2,1-4H3
InChIKeyHHPBMCGRDUXSDL-UHFFFAOYSA-N
XLogP6.35
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 1230917
benzyl 5-[2,2-dichloro-1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 10697978
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
CID 21051105
benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 3459191
benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 4283801
benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
CID 14056635
benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170895690
benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 15229651
benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 1268773
benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 11115137
benzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 13439629

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 11134630) is benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is C=C(c1[nH]c(C(=O)OCc2ccccc2)c(C)c1C)c1[nH]c(C(=O)OCc2ccccc2)c(C)c1C.
What is the InChIKey of benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is HHPBMCGRDUXSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-18-20(3)27(29(33)35-16-23-12-8-6-9-13-23)31-25(18)22(5)26-19(2)21(4)28(32-26)30(34)36-17-24-14-10-7-11-15-24/h6-15,31-32H,5,16-17H2,1-4H3.
What are the key properties of benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11134630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).