(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide

C34H48ClNO7 — CID 70522095

IUPAC(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide
SMILESCN(C)C(=O)CCC/C=C\C[C@H]1[C@@H](OC2CCCCO2)CC(=O)[C@@H]1/C=C/[C@H](COc1cccc(Cl)c1)OC1CCCCO1
InChIInChI=1S/C34H48ClNO7/c1-36(2)32(38)15-6-4-3-5-14-29-28(30(37)23-31(29)43-34-17-8-10-21-40-34)19-18-27(42-33-16-7-9-20-39-33)24-41-26-13-11-12-25(35)22-26/h3,5,11-13,18-19,22,27-29,31,33-34H,4,6-10,14-17,20-21,23-24H2,1-2H3/b5-3-,19-18+/t27-,28-,29-,31+,33?,34?/m1/s1
InChIKeyMGTZWSSDOGGPKC-FCLYRDPMSA-N
MW618.21 g/mol
LogP6.51
Rot. Bonds15

About (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide

(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide (PubChem CID 70522095) has the molecular formula C34H48ClNO7 and a molecular weight of 618.21 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide
PubChem CID70522095
Molecular FormulaC34H48ClNO7
Molecular Weight618.21 g/mol
Exact Mass617.31
IUPAC Name(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide
SMILESCN(C)C(=O)CCC/C=C\C[C@H]1[C@@H](OC2CCCCO2)CC(=O)[C@@H]1/C=C/[C@H](COc1cccc(Cl)c1)OC1CCCCO1
InChIInChI=1S/C34H48ClNO7/c1-36(2)32(38)15-6-4-3-5-14-29-28(30(37)23-31(29)43-34-17-8-10-21-40-34)19-18-27(42-33-16-7-9-20-39-33)24-41-26-13-11-12-25(35)22-26/h3,5,11-13,18-19,22,27-29,31,33-34H,4,6-10,14-17,20-21,23-24H2,1-2H3/b5-3-,19-18+/t27-,28-,29-,31+,33?,34?/m1/s1
InChIKeyMGTZWSSDOGGPKC-FCLYRDPMSA-N
XLogP6.51
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.21
LogP ≤ 56.51
H-Bond Donors ≤ 50
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 (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
CID 54328157
(Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67859580
(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoic acid
CID 70540149
methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
CID 70530789
9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid
CID 70390232
(2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide
CID 13150720
7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid
CID 70389670
methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 56630541
(Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70960097
7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid
CID 56617019
7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 91115929
propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate
CID 57072356

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide?
The IUPAC name of (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide (CID 70522095) is (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide.
What is the SMILES notation for (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide is CN(C)C(=O)CCC/C=C\C[C@H]1[C@@H](OC2CCCCO2)CC(=O)[C@@H]1/C=C/[C@H](COc1cccc(Cl)c1)OC1CCCCO1.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide?
The InChIKey is MGTZWSSDOGGPKC-FCLYRDPMSA-N. The full InChI is InChI=1S/C34H48ClNO7/c1-36(2)32(38)15-6-4-3-5-14-29-28(30(37)23-31(29)43-34-17-8-10-21-40-34)19-18-27(42-33-16-7-9-20-39-33)24-41-26-13-11-12-25(35)22-26/h3,5,11-13,18-19,22,27-29,31,33-34H,4,6-10,14-17,20-21,23-24H2,1-2H3/b5-3-,19-18+/t27-,28-,29-,31+,33?,34?/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide?
(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide has a molecular weight of 618.21 g/mol, XLogP of 6.51, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide is sourced from PubChem (CID 70522095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).