cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-[2-(oxan-2-yloxy)ethoxy]-3-oxoprop-1-ynyl]cyclopropane-1-carboxylic acid

C30H31NO7 — CID 54125955

About cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-[2-(oxan-2-yloxy)ethoxy]-3-oxoprop-1-ynyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-[2-(oxan-2-yloxy)ethoxy]-3-oxoprop-1-ynyl]cyclopropane-1-carboxylic acid (PubChem CID 54125955) has the molecular formula C30H31NO7 and a molecular weight of 517.58 g/mol. Its IUPAC name is cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-[2-(oxan-2-yloxy)ethoxy]-3-oxoprop-1-ynyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-[2-(oxan-2-yloxy)ethoxy]-3-oxoprop-1-ynyl]cyclopropane-1-carboxylic acid
• PubChem CID: 54125955
• Molecular Formula: C30H31NO7
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.21
• IUPAC Name: cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-[2-(oxan-2-yloxy)ethoxy]-3-oxoprop-1-ynyl]cyclopropane-1-carboxylic acid
• SMILES: CC1(C)[C@H](C#CC(=O)OCCOC2CCCCO2)[C@@]1(C(=O)O)C(C#N)c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C30H31NO7/c1-29(2)25(14-15-26(32)35-17-18-37-27-13-6-7-16-36-27)30(29,28(33)34)24(20-31)21-9-8-12-23(19-21)38-22-10-4-3-5-11-22/h3-5,8-12,19,24-25,27H,6-7,13,16-18H2,1-2H3,(H,33,34)/t24?,25-,27?,30+/m0/s1
• InChIKey: NQYZOJXSRFIXTM-WVOQXVGGSA-N
• XLogP: 4.90
• TPSA: 115.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-[2-(oxan-2-yloxy)ethoxy]-3-oxoprop-1-ynyl]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-[2-(oxan-2-yloxy)ethoxy]-3-oxoprop-1-ynyl]cyclopropane-1-carboxylic acid (CID 54125955) is cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-[2-(oxan-2-yloxy)ethoxy]-3-oxoprop-1-ynyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-[2-(oxan-2-yloxy)ethoxy]-3-oxoprop-1-ynyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-[2-(oxan-2-yloxy)ethoxy]-3-oxoprop-1-ynyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C#CC(=O)OCCOC2CCCCO2)[C@@]1(C(=O)O)C(C#N)c1cccc(Oc2ccccc2)c1.

What is the InChIKey of cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-[2-(oxan-2-yloxy)ethoxy]-3-oxoprop-1-ynyl]cyclopropane-1-carboxylic acid?

The InChIKey is NQYZOJXSRFIXTM-WVOQXVGGSA-N. The full InChI is InChI=1S/C30H31NO7/c1-29(2)25(14-15-26(32)35-17-18-37-27-13-6-7-16-36-27)30(29,28(33)34)24(20-31)21-9-8-12-23(19-21)38-22-10-4-3-5-11-22/h3-5,8-12,19,24-25,27H,6-7,13,16-18H2,1-2H3,(H,33,34)/t24?,25-,27?,30+/m0/s1.

What are the key properties of cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-[2-(oxan-2-yloxy)ethoxy]-3-oxoprop-1-ynyl]cyclopropane-1-carboxylic acid?

cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-[2-(oxan-2-yloxy)ethoxy]-3-oxoprop-1-ynyl]cyclopropane-1-carboxylic acid has a molecular weight of 517.58 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[3-[2-(oxan-2-yloxy)ethoxy]-3-oxoprop-1-ynyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54125955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).