(Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide

C23H28ClNO4 — CID 45138300

IUPAC(Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide
SMILESCNC(=O)CCC/C=C\C[C@H]1C(=O)C=C[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1
InChIInChI=1S/C23H28ClNO4/c1-25-23(28)10-5-3-2-4-9-21-17(12-14-22(21)27)11-13-19(26)16-29-20-8-6-7-18(24)15-20/h2,4,6-8,11-15,17,19,21,26H,3,5,9-10,16H2,1H3,(H,25,28)/b4-2-,13-11+/t17-,19+,21+/m0/s1
InChIKeyBQZQFWNCZZNARY-GHDMCHGJSA-N
MW417.93 g/mol
LogP3.87
Rot. Bonds11

About (Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide

(Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide (PubChem CID 45138300) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is (Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide.

Molecular Properties

Compound Name(Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide
PubChem CID45138300
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name(Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide
SMILESCNC(=O)CCC/C=C\C[C@H]1C(=O)C=C[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1
InChIInChI=1S/C23H28ClNO4/c1-25-23(28)10-5-3-2-4-9-21-17(12-14-22(21)27)11-13-19(26)16-29-20-8-6-7-18(24)15-20/h2,4,6-8,11-15,17,19,21,26H,3,5,9-10,16H2,1H3,(H,25,28)/b4-2-,13-11+/t17-,19+,21+/m0/s1
InChIKeyBQZQFWNCZZNARY-GHDMCHGJSA-N
XLogP3.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 12767332
7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide
CID 66693067
propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 68604872
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
(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-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide
CID 53394689
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
2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate
CID 91311641
4-(dihydroxyamino)oxybutyl 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate
CID 89068876
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
trans-(4R,5R)-4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxyhept-2-enyl)cyclopentane-1,3-diol
CID 91440427

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide?
The IUPAC name of (Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide (CID 45138300) is (Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide.
What is the SMILES notation for (Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide?
The canonical SMILES for (Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide is CNC(=O)CCC/C=C\C[C@H]1C(=O)C=C[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1.
What is the InChIKey of (Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide?
The InChIKey is BQZQFWNCZZNARY-GHDMCHGJSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-25-23(28)10-5-3-2-4-9-21-17(12-14-22(21)27)11-13-19(26)16-29-20-8-6-7-18(24)15-20/h2,4,6-8,11-15,17,19,21,26H,3,5,9-10,16H2,1H3,(H,25,28)/b4-2-,13-11+/t17-,19+,21+/m0/s1.
What are the key properties of (Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide?
(Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide has a molecular weight of 417.93 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide is sourced from PubChem (CID 45138300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).