benzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate

C43H49NO3 — CID 70469584

IUPACbenzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate
SMILESO=C(CC/C=C\CC[C@H]1[C@H](N2CCCCC2)CC[C@H]1OCc1ccc(-c2ccccc2)cc1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H49NO3/c45-42(47-43(37-19-9-4-10-20-37)38-21-11-5-12-22-38)24-14-2-1-13-23-39-40(44-31-15-6-16-32-44)29-30-41(39)46-33-34-25-27-36(28-26-34)35-17-7-3-8-18-35/h1-5,7-12,17-22,25-28,39-41,43H,6,13-16,23-24,29-33H2/b2-1-/t39-,40+,41+/m0/s1
InChIKeyZKJNSWXWXBGBAK-HSBJLINCSA-N
MW627.87 g/mol
LogP9.95
Rot. Bonds14

About benzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate

benzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate (PubChem CID 70469584) has the molecular formula C43H49NO3 and a molecular weight of 627.87 g/mol. Its IUPAC name is benzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate.

Molecular Properties

Compound Namebenzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate
PubChem CID70469584
Molecular FormulaC43H49NO3
Molecular Weight627.87 g/mol
Exact Mass627.37
IUPAC Namebenzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate
SMILESO=C(CC/C=C\CC[C@H]1[C@H](N2CCCCC2)CC[C@H]1OCc1ccc(-c2ccccc2)cc1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H49NO3/c45-42(47-43(37-19-9-4-10-20-37)38-21-11-5-12-22-38)24-14-2-1-13-23-39-40(44-31-15-6-16-32-44)29-30-41(39)46-33-34-25-27-36(28-26-34)35-17-7-3-8-18-35/h1-5,7-12,17-22,25-28,39-41,43H,6,13-16,23-24,29-33H2/b2-1-/t39-,40+,41+/m0/s1
InChIKeyZKJNSWXWXBGBAK-HSBJLINCSA-N
XLogP9.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.87
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 benzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate?
The IUPAC name of benzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate (CID 70469584) is benzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate.
What is the SMILES notation for benzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate?
The canonical SMILES for benzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate is O=C(CC/C=C\CC[C@H]1[C@H](N2CCCCC2)CC[C@H]1OCc1ccc(-c2ccccc2)cc1)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate?
The InChIKey is ZKJNSWXWXBGBAK-HSBJLINCSA-N. The full InChI is InChI=1S/C43H49NO3/c45-42(47-43(37-19-9-4-10-20-37)38-21-11-5-12-22-38)24-14-2-1-13-23-39-40(44-31-15-6-16-32-44)29-30-41(39)46-33-34-25-27-36(28-26-34)35-17-7-3-8-18-35/h1-5,7-12,17-22,25-28,39-41,43H,6,13-16,23-24,29-33H2/b2-1-/t39-,40+,41+/m0/s1.
What are the key properties of benzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate?
benzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate has a molecular weight of 627.87 g/mol, XLogP of 9.95, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate is sourced from PubChem (CID 70469584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).