4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid

C29H35ClO4 — CID 44625984

IUPAC4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C29H35ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)34-27-24-25(30)22-23-26(27)29(32)33/h3-4,6-7,9-10,12-13,15-16,18-19,22-24H,2,5,8,11,14,17,20-21H2,1H3,(H,32,33)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyKSHYQUNYEZRBKZ-KUBAVDMBSA-N
MW483.05 g/mol
LogP8.42
Rot. Bonds16

About 4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid

4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid (PubChem CID 44625984) has the molecular formula C29H35ClO4 and a molecular weight of 483.05 g/mol. Its IUPAC name is 4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid
PubChem CID44625984
Molecular FormulaC29H35ClO4
Molecular Weight483.05 g/mol
Exact Mass482.22
IUPAC Name4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C29H35ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)34-27-24-25(30)22-23-26(27)29(32)33/h3-4,6-7,9-10,12-13,15-16,18-19,22-24H,2,5,8,11,14,17,20-21H2,1H3,(H,32,33)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyKSHYQUNYEZRBKZ-KUBAVDMBSA-N
XLogP8.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.05
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
CID 123878654
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
4-chloro-2-(3-chloroprop-2-enoxy)benzoic acid
CID 60676432
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid
CID 77473510
4-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499386
4-chloro-2-(2-methylidenebutoxy)benzoic acid
CID 66046369
(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 151038001
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072
(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid?
The IUPAC name of 4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid (CID 44625984) is 4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid.
What is the SMILES notation for 4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid?
The canonical SMILES for 4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid?
The InChIKey is KSHYQUNYEZRBKZ-KUBAVDMBSA-N. The full InChI is InChI=1S/C29H35ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)34-27-24-25(30)22-23-26(27)29(32)33/h3-4,6-7,9-10,12-13,15-16,18-19,22-24H,2,5,8,11,14,17,20-21H2,1H3,(H,32,33)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of 4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid?
4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid has a molecular weight of 483.05 g/mol, XLogP of 8.42, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid is sourced from PubChem (CID 44625984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).