7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid

C23H29BrCl2O5 — CID 91515774

IUPAC7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCC(=O)OCc1cc(Cl)cc(CC[C@H]2C(Cl)C(Br)C(O)[C@@H]2CC=CCCCC(=O)O)c1
InChIInChI=1S/C23H29BrCl2O5/c1-14(27)31-13-16-10-15(11-17(25)12-16)8-9-18-19(23(30)21(24)22(18)26)6-4-2-3-5-7-20(28)29/h2,4,10-12,18-19,21-23,30H,3,5-9,13H2,1H3,(H,28,29)/t18-,19-,21?,22?,23?/m1/s1
InChIKeyIZAINMBQGQWKGB-OEDVANPMSA-N
MW536.29 g/mol
LogP5.51
Rot. Bonds11

About 7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid

7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 91515774) has the molecular formula C23H29BrCl2O5 and a molecular weight of 536.29 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID91515774
Molecular FormulaC23H29BrCl2O5
Molecular Weight536.29 g/mol
Exact Mass534.06
IUPAC Name7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCC(=O)OCc1cc(Cl)cc(CC[C@H]2C(Cl)C(Br)C(O)[C@@H]2CC=CCCCC(=O)O)c1
InChIInChI=1S/C23H29BrCl2O5/c1-14(27)31-13-16-10-15(11-17(25)12-16)8-9-18-19(23(30)21(24)22(18)26)6-4-2-3-5-7-20(28)29/h2,4,10-12,18-19,21-23,30H,3,5-9,13H2,1H3,(H,28,29)/t18-,19-,21?,22?,23?/m1/s1
InChIKeyIZAINMBQGQWKGB-OEDVANPMSA-N
XLogP5.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.29
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(Z)-7-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-methylcyclopentyl]hept-5-enoic acid
CID 58378675
(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 89075986
2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate
CID 123315310
prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate
CID 58358417
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67442311
7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid
CID 91535349
7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67211702
(E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 166639185
7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91445716
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91163530
(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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid (CID 91515774) is 7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid is CC(=O)OCc1cc(Cl)cc(CC[C@H]2C(Cl)C(Br)C(O)[C@@H]2CC=CCCCC(=O)O)c1.
What is the InChIKey of 7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is IZAINMBQGQWKGB-OEDVANPMSA-N. The full InChI is InChI=1S/C23H29BrCl2O5/c1-14(27)31-13-16-10-15(11-17(25)12-16)8-9-18-19(23(30)21(24)22(18)26)6-4-2-3-5-7-20(28)29/h2,4,10-12,18-19,21-23,30H,3,5-9,13H2,1H3,(H,28,29)/t18-,19-,21?,22?,23?/m1/s1.
What are the key properties of 7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid?
7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 536.29 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91515774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).