7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid

C23H31ClO5 — CID 139588181

IUPAC7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCC(C)=CCC/C(C)=C/CCC(C)(O)C1Cc2c(O)c(C(=O)O)c(C)c(Cl)c2O1
InChIInChI=1S/C23H31ClO5/c1-13(2)8-6-9-14(3)10-7-11-23(5,28)17-12-16-20(25)18(22(26)27)15(4)19(24)21(16)29-17/h8,10,17,25,28H,6-7,9,11-12H2,1-5H3,(H,26,27)/b14-10+
InChIKeyLGWHIUKSRDCMLJ-GXDHUFHOSA-N
MW422.95 g/mol
LogP5.58
Rot. Bonds8

About 7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid

7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid (PubChem CID 139588181) has the molecular formula C23H31ClO5 and a molecular weight of 422.95 g/mol. Its IUPAC name is 7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
PubChem CID139588181
Molecular FormulaC23H31ClO5
Molecular Weight422.95 g/mol
Exact Mass422.19
IUPAC Name7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCC(C)=CCC/C(C)=C/CCC(C)(O)C1Cc2c(O)c(C(=O)O)c(C)c(Cl)c2O1
InChIInChI=1S/C23H31ClO5/c1-13(2)8-6-9-14(3)10-7-11-23(5,28)17-12-16-20(25)18(22(26)27)15(4)19(24)21(16)29-17/h8,10,17,25,28H,6-7,9,11-12H2,1-5H3,(H,26,27)/b14-10+
InChIKeyLGWHIUKSRDCMLJ-GXDHUFHOSA-N
XLogP5.58
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.95
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 85216379
2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 10383781
(2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 26183469
(2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 163142077
[(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone
CID 637876
(5E)-2-cyclopropyl-6,10-dimethylundeca-5,9-dien-2-ol
CID 15599953
(2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde
CID 139590957
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-3,5-dimethylbenzoic acid
CID 87624137
(2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 72704485
ethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide
CID 143058470
3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
CID 85102852
(2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol
CID 163193306

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The IUPAC name of 7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid (CID 139588181) is 7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid is CC(C)=CCC/C(C)=C/CCC(C)(O)C1Cc2c(O)c(C(=O)O)c(C)c(Cl)c2O1.
What is the InChIKey of 7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The InChIKey is LGWHIUKSRDCMLJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C23H31ClO5/c1-13(2)8-6-9-14(3)10-7-11-23(5,28)17-12-16-20(25)18(22(26)27)15(4)19(24)21(16)29-17/h8,10,17,25,28H,6-7,9,11-12H2,1-5H3,(H,26,27)/b14-10+.
What are the key properties of 7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid has a molecular weight of 422.95 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 139588181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).