7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane

C30H31FN2O4 — CID 168969600

IUPAC7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane
SMILESCC.Cc1c(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc(C2=CC(F)=CCC=C2C(=O)O)n1C
InChIInChI=1S/C28H25FN2O4.C2H6/c1-18-24(16-26(31(18)2)25-15-20(29)9-6-10-23(25)28(33)34)27(32)30-21-11-13-22(14-12-21)35-17-19-7-4-3-5-8-19;1-2/h3-5,7-16H,6,17H2,1-2H3,(H,30,32)(H,33,34);1-2H3
InChIKeyZMYLUQYXOMHARL-UHFFFAOYSA-N
MW502.59 g/mol
LogP6.84
Rot. Bonds7

About 7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane

7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane (PubChem CID 168969600) has the molecular formula C30H31FN2O4 and a molecular weight of 502.59 g/mol. Its IUPAC name is 7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane.

Molecular Properties

Compound Name7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane
PubChem CID168969600
Molecular FormulaC30H31FN2O4
Molecular Weight502.59 g/mol
Exact Mass502.23
IUPAC Name7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane
SMILESCC.Cc1c(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc(C2=CC(F)=CCC=C2C(=O)O)n1C
InChIInChI=1S/C28H25FN2O4.C2H6/c1-18-24(16-26(31(18)2)25-15-20(29)9-6-10-23(25)28(33)34)27(32)30-21-11-13-22(14-12-21)35-17-19-7-4-3-5-8-19;1-2/h3-5,7-16H,6,17H2,1-2H3,(H,30,32)(H,33,34);1-2H3
InChIKeyZMYLUQYXOMHARL-UHFFFAOYSA-N
XLogP6.84
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane?
The IUPAC name of 7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane (CID 168969600) is 7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane.
What is the SMILES notation for 7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane?
The canonical SMILES for 7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane is CC.Cc1c(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc(C2=CC(F)=CCC=C2C(=O)O)n1C.
What is the InChIKey of 7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane?
The InChIKey is ZMYLUQYXOMHARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O4.C2H6/c1-18-24(16-26(31(18)2)25-15-20(29)9-6-10-23(25)28(33)34)27(32)30-21-11-13-22(14-12-21)35-17-19-7-4-3-5-8-19;1-2/h3-5,7-16H,6,17H2,1-2H3,(H,30,32)(H,33,34);1-2H3.
What are the key properties of 7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane?
7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane has a molecular weight of 502.59 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1,5-dimethyl-4-[(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-5-fluorocyclohepta-1,4,6-triene-1-carboxylic acid;ethane is sourced from PubChem (CID 168969600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).