methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate

C26H31NO3 — CID 174538245

IUPACmethyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
SMILESCCCCCCCn1cc(-c2ccc(OCc3ccccc3)cc2)cc1C(=O)OC
InChIInChI=1S/C26H31NO3/c1-3-4-5-6-10-17-27-19-23(18-25(27)26(28)29-2)22-13-15-24(16-14-22)30-20-21-11-8-7-9-12-21/h7-9,11-16,18-19H,3-6,10,17,20H2,1-2H3
InChIKeyOVOFPPHYZJDBMX-UHFFFAOYSA-N
MW405.54 g/mol
LogP6.49
Rot. Bonds11

About methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate

methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate (PubChem CID 174538245) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
PubChem CID174538245
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Namemethyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
SMILESCCCCCCCn1cc(-c2ccc(OCc3ccccc3)cc2)cc1C(=O)OC
InChIInChI=1S/C26H31NO3/c1-3-4-5-6-10-17-27-19-23(18-25(27)26(28)29-2)22-13-15-24(16-14-22)30-20-21-11-8-7-9-12-21/h7-9,11-16,18-19H,3-6,10,17,20H2,1-2H3
InChIKeyOVOFPPHYZJDBMX-UHFFFAOYSA-N
XLogP6.49
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030436
1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030434
methyl 4-[4-[(3,5-difluorophenyl)methylamino]phenyl]-1-hexylpyrrole-2-carboxylate
CID 174552607
[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
phenoxymethylbenzene;tetradecane
CID 175006528
1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030432
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
1-[(3-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030200
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309

Frequently Asked Questions

What is the IUPAC name of methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate (CID 174538245) is methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate is CCCCCCCn1cc(-c2ccc(OCc3ccccc3)cc2)cc1C(=O)OC.
What is the InChIKey of methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate?
The InChIKey is OVOFPPHYZJDBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-3-4-5-6-10-17-27-19-23(18-25(27)26(28)29-2)22-13-15-24(16-14-22)30-20-21-11-8-7-9-12-21/h7-9,11-16,18-19H,3-6,10,17,20H2,1-2H3.
What are the key properties of methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate?
methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 6.49, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 174538245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).