(Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid

C23H26Cl2O4 — CID 67529087

IUPAC(Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(Cl)C[C@@H](O)[C@@H]1COc1ccc(Cl)c2ccccc12
InChIInChI=1S/C23H26Cl2O4/c24-19-11-12-22(17-9-6-5-8-15(17)19)29-14-18-16(20(25)13-21(18)26)7-3-1-2-4-10-23(27)28/h1,3,5-6,8-9,11-12,16,18,20-21,26H,2,4,7,10,13-14H2,(H,27,28)/b3-1-/t16-,18-,20?,21-/m1/s1
InChIKeyKZJOEZAMKVUPAU-XSDCWHGWSA-N
MW437.36 g/mol
LogP5.68
Rot. Bonds9

About (Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 67529087) has the molecular formula C23H26Cl2O4 and a molecular weight of 437.36 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID67529087
Molecular FormulaC23H26Cl2O4
Molecular Weight437.36 g/mol
Exact Mass436.12
IUPAC Name(Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(Cl)C[C@@H](O)[C@@H]1COc1ccc(Cl)c2ccccc12
InChIInChI=1S/C23H26Cl2O4/c24-19-11-12-22(17-9-6-5-8-15(17)19)29-14-18-16(20(25)13-21(18)26)7-3-1-2-4-10-23(27)28/h1,3,5-6,8-9,11-12,16,18,20-21,26H,2,4,7,10,13-14H2,(H,27,28)/b3-1-/t16-,18-,20?,21-/m1/s1
InChIKeyKZJOEZAMKVUPAU-XSDCWHGWSA-N
XLogP5.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.36
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,2S,3R,5R)-5-chloro-3-hydroxy-2-[[2-(2-hydroxyethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527448
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527965
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-hydroxyphenoxy)methyl]cyclopentyl]hept-5-enoic acid
CID 24983623
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527463
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67527560
7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67211702
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[[3-(2-hydroxyethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527064
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 24996124
(Z)-7-[(1R,2S,3R,5S)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoic acid
CID 87432770
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67442311
(Z)-7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-(naphthalen-1-ylmethoxy)cyclopentyl]hept-5-enoic acid
CID 23643049
4-(4-chloronaphthalen-1-yl)oxybutanoic acid
CID 43351513

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid (CID 67529087) is (Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1C(Cl)C[C@@H](O)[C@@H]1COc1ccc(Cl)c2ccccc12.
What is the InChIKey of (Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is KZJOEZAMKVUPAU-XSDCWHGWSA-N. The full InChI is InChI=1S/C23H26Cl2O4/c24-19-11-12-22(17-9-6-5-8-15(17)19)29-14-18-16(20(25)13-21(18)26)7-3-1-2-4-10-23(27)28/h1,3,5-6,8-9,11-12,16,18,20-21,26H,2,4,7,10,13-14H2,(H,27,28)/b3-1-/t16-,18-,20?,21-/m1/s1.
What are the key properties of (Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 437.36 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67529087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).