(Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid

C34H45NO6 — CID 70374255

IUPAC(Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
SMILESO=C(O)CC/C=C\CC[C@@H]1[C@@H](N2CCOCC2)[C@@H](OC2CCCCO2)C[C@@H]1OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H45NO6/c36-32(37)13-7-2-1-6-12-29-30(40-25-26-15-17-28(18-16-26)27-10-4-3-5-11-27)24-31(41-33-14-8-9-21-39-33)34(29)35-19-22-38-23-20-35/h1-5,10-11,15-18,29-31,33-34H,6-9,12-14,19-25H2,(H,36,37)/b2-1-/t29-,30-,31-,33?,34+/m0/s1
InChIKeyYTZUWDIIYXSLHK-GTZGFJEASA-N
MW563.74 g/mol
LogP6.07
Rot. Bonds13

About (Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid

(Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid (PubChem CID 70374255) has the molecular formula C34H45NO6 and a molecular weight of 563.74 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
PubChem CID70374255
Molecular FormulaC34H45NO6
Molecular Weight563.74 g/mol
Exact Mass563.32
IUPAC Name(Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
SMILESO=C(O)CC/C=C\CC[C@@H]1[C@@H](N2CCOCC2)[C@@H](OC2CCCCO2)C[C@@H]1OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H45NO6/c36-32(37)13-7-2-1-6-12-29-30(40-25-26-15-17-28(18-16-26)27-10-4-3-5-11-27)24-31(41-33-14-8-9-21-39-33)34(29)35-19-22-38-23-20-35/h1-5,10-11,15-18,29-31,33-34H,6-9,12-14,19-25H2,(H,36,37)/b2-1-/t29-,30-,31-,33?,34+/m0/s1
InChIKeyYTZUWDIIYXSLHK-GTZGFJEASA-N
XLogP6.07
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid (CID 70374255) is (Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid is O=C(O)CC/C=C\CC[C@@H]1[C@@H](N2CCOCC2)[C@@H](OC2CCCCO2)C[C@@H]1OCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid?
The InChIKey is YTZUWDIIYXSLHK-GTZGFJEASA-N. The full InChI is InChI=1S/C34H45NO6/c36-32(37)13-7-2-1-6-12-29-30(40-25-26-15-17-28(18-16-26)27-10-4-3-5-11-27)24-31(41-33-14-8-9-21-39-33)34(29)35-19-22-38-23-20-35/h1-5,10-11,15-18,29-31,33-34H,6-9,12-14,19-25H2,(H,36,37)/b2-1-/t29-,30-,31-,33?,34+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid?
(Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid has a molecular weight of 563.74 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid is sourced from PubChem (CID 70374255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).