7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

C29H40N2O3 — CID 162791624

IUPAC7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
SMILESCCCCCCCCC(C=Cc1cccc(CC=O)c1)CCC(C=CC(=O)O)Nc1ccc[nH]1
InChIInChI=1S/C29H40N2O3/c1-2-3-4-5-6-7-10-24(14-15-25-11-8-12-26(23-25)20-22-32)16-17-27(18-19-29(33)34)31-28-13-9-21-30-28/h8-9,11-15,18-19,21-24,27,30-31H,2-7,10,16-17,20H2,1H3,(H,33,34)
InChIKeyHFTSENFMDZTTQE-UHFFFAOYSA-N
MW464.65 g/mol
LogP7.04
Rot. Bonds18

About 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (PubChem CID 162791624) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.

Molecular Properties

Compound Name7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
PubChem CID162791624
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
SMILESCCCCCCCCC(C=Cc1cccc(CC=O)c1)CCC(C=CC(=O)O)Nc1ccc[nH]1
InChIInChI=1S/C29H40N2O3/c1-2-3-4-5-6-7-10-24(14-15-25-11-8-12-26(23-25)20-22-32)16-17-27(18-19-29(33)34)31-28-13-9-21-30-28/h8-9,11-15,18-19,21-24,27,30-31H,2-7,10,16-17,20H2,1H3,(H,33,34)
InChIKeyHFTSENFMDZTTQE-UHFFFAOYSA-N
XLogP7.04
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The IUPAC name of 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (CID 162791624) is 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.
What is the SMILES notation for 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The canonical SMILES for 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is CCCCCCCCC(C=Cc1cccc(CC=O)c1)CCC(C=CC(=O)O)Nc1ccc[nH]1.
What is the InChIKey of 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The InChIKey is HFTSENFMDZTTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-2-3-4-5-6-7-10-24(14-15-25-11-8-12-26(23-25)20-22-32)16-17-27(18-19-29(33)34)31-28-13-9-21-30-28/h8-9,11-15,18-19,21-24,27,30-31H,2-7,10,16-17,20H2,1H3,(H,33,34).
What are the key properties of 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid has a molecular weight of 464.65 g/mol, XLogP of 7.04, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is sourced from PubChem (CID 162791624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).