methyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate

C27H33NO3 — CID 177395567

IUPACmethyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate
SMILESCCCC(CCC)(c1ccc(OCc2ccccc2)c(C)c1)c1ccc(C(=O)OC)[nH]1
InChIInChI=1S/C27H33NO3/c1-5-16-27(17-6-2,25-15-13-23(28-25)26(29)30-4)22-12-14-24(20(3)18-22)31-19-21-10-8-7-9-11-21/h7-15,18,28H,5-6,16-17,19H2,1-4H3
InChIKeyFYYRZOIFITVURX-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.58
Rot. Bonds10

About methyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate

methyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 177395567) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is methyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID177395567
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Namemethyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate
SMILESCCCC(CCC)(c1ccc(OCc2ccccc2)c(C)c1)c1ccc(C(=O)OC)[nH]1
InChIInChI=1S/C27H33NO3/c1-5-16-27(17-6-2,25-15-13-23(28-25)26(29)30-4)22-12-14-24(20(3)18-22)31-19-21-10-8-7-9-11-21/h7-15,18,28H,5-6,16-17,19H2,1-4H3
InChIKeyFYYRZOIFITVURX-UHFFFAOYSA-N
XLogP6.58
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate (CID 177395567) is methyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate is CCCC(CCC)(c1ccc(OCc2ccccc2)c(C)c1)c1ccc(C(=O)OC)[nH]1.
What is the InChIKey of methyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is FYYRZOIFITVURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-5-16-27(17-6-2,25-15-13-23(28-25)26(29)30-4)22-12-14-24(20(3)18-22)31-19-21-10-8-7-9-11-21/h7-15,18,28H,5-6,16-17,19H2,1-4H3.
What are the key properties of methyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate?
methyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 419.57 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 177395567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).