propan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate

C24H33ClO7 — CID 91163340

IUPACpropan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate
SMILESCC(C)OC(=O)COCC=CC[C@H]1C(O)CC(O)[C@@H]1C=CC(O)COc1cccc(Cl)c1
InChIInChI=1S/C24H33ClO7/c1-16(2)32-24(29)15-30-11-4-3-8-20-21(23(28)13-22(20)27)10-9-18(26)14-31-19-7-5-6-17(25)12-19/h3-7,9-10,12,16,18,20-23,26-28H,8,11,13-15H2,1-2H3/t18?,20-,21-,22?,23?/m1/s1
InChIKeyPXUZCMBAFZTLFS-IFYHHEGISA-N
MW468.97 g/mol
LogP2.91
Rot. Bonds12

About propan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate

propan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate (PubChem CID 91163340) has the molecular formula C24H33ClO7 and a molecular weight of 468.97 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate
PubChem CID91163340
Molecular FormulaC24H33ClO7
Molecular Weight468.97 g/mol
Exact Mass468.19
IUPAC Namepropan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate
SMILESCC(C)OC(=O)COCC=CC[C@H]1C(O)CC(O)[C@@H]1C=CC(O)COc1cccc(Cl)c1
InChIInChI=1S/C24H33ClO7/c1-16(2)32-24(29)15-30-11-4-3-8-20-21(23(28)13-22(20)27)10-9-18(26)14-31-19-7-5-6-17(25)12-19/h3-7,9-10,12,16,18,20-23,26-28H,8,11,13-15H2,1-2H3/t18?,20-,21-,22?,23?/m1/s1
InChIKeyPXUZCMBAFZTLFS-IFYHHEGISA-N
XLogP2.91
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate with MolForge

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Related Compounds

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 59938277
(2Z,5E)-7-[(2R)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hepta-2,5-dienoic acid
CID 6435211
(E)-7-[(1S,2R,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 124545003
(E)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 102056227
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
trans-(4R,5R)-4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxyhept-2-enyl)cyclopentane-1,3-diol
CID 91440427
propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 53394208
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 91424654
propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 124869331
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 59938269
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 51371333
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 131954630

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate (CID 91163340) is propan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate is CC(C)OC(=O)COCC=CC[C@H]1C(O)CC(O)[C@@H]1C=CC(O)COc1cccc(Cl)c1.
What is the InChIKey of propan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate?
The InChIKey is PXUZCMBAFZTLFS-IFYHHEGISA-N. The full InChI is InChI=1S/C24H33ClO7/c1-16(2)32-24(29)15-30-11-4-3-8-20-21(23(28)13-22(20)27)10-9-18(26)14-31-19-7-5-6-17(25)12-19/h3-7,9-10,12,16,18,20-23,26-28H,8,11,13-15H2,1-2H3/t18?,20-,21-,22?,23?/m1/s1.
What are the key properties of propan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate?
propan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate has a molecular weight of 468.97 g/mol, XLogP of 2.91, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate is sourced from PubChem (CID 91163340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).