2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid

C30H39NO3 — CID 66690979

IUPAC2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C30H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(32)31-28-23-21-22-27(25-28)26-30(33)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-23,25H,2,5,8,11,14,17,20,24,26H2,1H3,(H,31,32)(H,33,34)
InChIKeyBSWZYWWBLJWRCB-UHFFFAOYSA-N
MW461.65 g/mol
LogP7.73
Rot. Bonds17

About 2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid

2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid (PubChem CID 66690979) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is 2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid
PubChem CID66690979
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC Name2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C30H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(32)31-28-23-21-22-27(25-28)26-30(33)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-23,25H,2,5,8,11,14,17,20,24,26H2,1H3,(H,31,32)(H,33,34)
InChIKeyBSWZYWWBLJWRCB-UHFFFAOYSA-N
XLogP7.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 57.73
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

2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
2-[3-[[5-(ethylamino)-5-oxopentanoyl]amino]phenyl]acetic acid
CID 119351665
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid
CID 119352064
5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid
CID 59193256
2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid
CID 120688421
2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid
CID 65350517
2-[3-[(6-amino-4,4-dimethylhexanoyl)amino]phenyl]acetic acid
CID 65349861
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2,6-difluorophenyl)docosa-4,7,10,13,16,19-hexaenamide
CID 100984282
2-[3-(3-aminobutanoylamino)phenyl]acetic acid
CID 65349953
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794

Frequently Asked Questions

What is the IUPAC name of 2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid?
The IUPAC name of 2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid (CID 66690979) is 2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid?
The InChIKey is BSWZYWWBLJWRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(32)31-28-23-21-22-27(25-28)26-30(33)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-23,25H,2,5,8,11,14,17,20,24,26H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid?
2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid has a molecular weight of 461.65 g/mol, XLogP of 7.73, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid is sourced from PubChem (CID 66690979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).