7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid

C25H35ClO3 — CID 91589536

IUPAC7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1C(c2ccc(C(O)C3CCCCC3)cc2)CC[C@H]1Cl
InChIInChI=1S/C25H35ClO3/c26-23-17-16-21(22(23)10-6-1-2-7-11-24(27)28)18-12-14-20(15-13-18)25(29)19-8-4-3-5-9-19/h1,6,12-15,19,21-23,25,29H,2-5,7-11,16-17H2,(H,27,28)/t21?,22-,23-,25?/m1/s1
InChIKeyGMHHDHQNMPQLEA-NBRGDXIDSA-N
MW419.01 g/mol
LogP6.60
Rot. Bonds9

About 7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid

7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid (PubChem CID 91589536) has the molecular formula C25H35ClO3 and a molecular weight of 419.01 g/mol. Its IUPAC name is 7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid
PubChem CID91589536
Molecular FormulaC25H35ClO3
Molecular Weight419.01 g/mol
Exact Mass418.23
IUPAC Name7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1C(c2ccc(C(O)C3CCCCC3)cc2)CC[C@H]1Cl
InChIInChI=1S/C25H35ClO3/c26-23-17-16-21(22(23)10-6-1-2-7-11-24(27)28)18-12-14-20(15-13-18)25(29)19-8-4-3-5-9-19/h1,6,12-15,19,21-23,25,29H,2-5,7-11,16-17H2,(H,27,28)/t21?,22-,23-,25?/m1/s1
InChIKeyGMHHDHQNMPQLEA-NBRGDXIDSA-N
XLogP6.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.01
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91291539
methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 69352402
methyl (E)-7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 23549467
(Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 58894604
3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid
CID 143552435
(Z)-7-[(1R,2S,3S,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68585316
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018007
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018005
methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate
CID 91163041
7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465580
propan-2-yl (Z)-7-[(1R,2R,5S)-2-chloro-5-(4-hexanoylphenyl)cyclopentyl]hept-5-enoate
CID 89320515
4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid
CID 174507866

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid (CID 91589536) is 7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@@H]1C(c2ccc(C(O)C3CCCCC3)cc2)CC[C@H]1Cl.
What is the InChIKey of 7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is GMHHDHQNMPQLEA-NBRGDXIDSA-N. The full InChI is InChI=1S/C25H35ClO3/c26-23-17-16-21(22(23)10-6-1-2-7-11-24(27)28)18-12-14-20(15-13-18)25(29)19-8-4-3-5-9-19/h1,6,12-15,19,21-23,25,29H,2-5,7-11,16-17H2,(H,27,28)/t21?,22-,23-,25?/m1/s1.
What are the key properties of 7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid?
7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 419.01 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91589536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).