5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid

C30H39NO3 — CID 59193256

IUPAC5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C30H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)31-27-24-23-26(2)28(25-27)30(33)34/h4-5,7-8,10-11,13-14,16-17,19-20,23-25H,3,6,9,12,15,18,21-22H2,1-2H3,(H,31,32)(H,33,34)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyYIVNPEWRIZQDPG-JDPCYWKWSA-N
MW461.65 g/mol
LogP8.11
Rot. Bonds16

About 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid

5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid (PubChem CID 59193256) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid
PubChem CID59193256
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC Name5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C30H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)31-27-24-23-26(2)28(25-27)30(33)34/h4-5,7-8,10-11,13-14,16-17,19-20,23-25H,3,6,9,12,15,18,21-22H2,1-2H3,(H,31,32)(H,33,34)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyYIVNPEWRIZQDPG-JDPCYWKWSA-N
XLogP8.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
CID 77446144
2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid
CID 119255213
5-(7-aminoheptanoylamino)-2-methylbenzoic acid
CID 63652626
5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid
CID 44626050
5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid
CID 63653512
5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid
CID 63653680
2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid
CID 66695427
2-methyl-5-[(2-phenylacetyl)amino]benzoic acid
CID 63652253
5-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid
CID 119255160
2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid
CID 75057952
N-(3-acetyl-4-methylphenyl)butanamide;ethane
CID 153353610
5-[(2-cyclobutylacetyl)amino]-2-methylbenzoic acid
CID 113352851

Frequently Asked Questions

What is the IUPAC name of 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid (CID 59193256) is 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Nc1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid?
The InChIKey is YIVNPEWRIZQDPG-JDPCYWKWSA-N. The full InChI is InChI=1S/C30H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)31-27-24-23-26(2)28(25-27)30(33)34/h4-5,7-8,10-11,13-14,16-17,19-20,23-25H,3,6,9,12,15,18,21-22H2,1-2H3,(H,31,32)(H,33,34)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid?
5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid has a molecular weight of 461.65 g/mol, XLogP of 8.11, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 59193256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).