1-[4-[(2S)-2-chloro-4-methylpentoxy]carbonylphenyl]-6-undec-10-enoxynaphthalene-2-carboxylic acid

C35H43ClO5 — CID 22859169

About 1-[4-[(2S)-2-chloro-4-methylpentoxy]carbonylphenyl]-6-undec-10-enoxynaphthalene-2-carboxylic acid

1-[4-[(2S)-2-chloro-4-methylpentoxy]carbonylphenyl]-6-undec-10-enoxynaphthalene-2-carboxylic acid (PubChem CID 22859169) has the molecular formula C35H43ClO5 and a molecular weight of 579.18 g/mol. Its IUPAC name is 1-[4-[(2S)-2-chloro-4-methylpentoxy]carbonylphenyl]-6-undec-10-enoxynaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[(2S)-2-chloro-4-methylpentoxy]carbonylphenyl]-6-undec-10-enoxynaphthalene-2-carboxylic acid
• PubChem CID: 22859169
• Molecular Formula: C35H43ClO5
• Molecular Weight: 579.18 g/mol
• Exact Mass: 578.28
• IUPAC Name: 1-[4-[(2S)-2-chloro-4-methylpentoxy]carbonylphenyl]-6-undec-10-enoxynaphthalene-2-carboxylic acid
• SMILES: C=CCCCCCCCCCOc1ccc2c(-c3ccc(C(=O)OC[C@@H](Cl)CC(C)C)cc3)c(C(=O)O)ccc2c1
• InChI: InChI=1S/C35H43ClO5/c1-4-5-6-7-8-9-10-11-12-21-40-30-18-20-31-28(23-30)17-19-32(34(37)38)33(31)26-13-15-27(16-14-26)35(39)41-24-29(36)22-25(2)3/h4,13-20,23,25,29H,1,5-12,21-22,24H2,2-3H3,(H,37,38)/t29-/m0/s1
• InChIKey: ZYCHAFXYLRSZPJ-LJAQVGFWSA-N
• XLogP: 9.70
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.18
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-chloro-4-methylpentoxy]carbonylphenyl]-6-undec-10-enoxynaphthalene-2-carboxylic acid?

The IUPAC name of 1-[4-[(2S)-2-chloro-4-methylpentoxy]carbonylphenyl]-6-undec-10-enoxynaphthalene-2-carboxylic acid (CID 22859169) is 1-[4-[(2S)-2-chloro-4-methylpentoxy]carbonylphenyl]-6-undec-10-enoxynaphthalene-2-carboxylic acid.

What is the SMILES notation for 1-[4-[(2S)-2-chloro-4-methylpentoxy]carbonylphenyl]-6-undec-10-enoxynaphthalene-2-carboxylic acid?

The canonical SMILES for 1-[4-[(2S)-2-chloro-4-methylpentoxy]carbonylphenyl]-6-undec-10-enoxynaphthalene-2-carboxylic acid is C=CCCCCCCCCCOc1ccc2c(-c3ccc(C(=O)OC[C@@H](Cl)CC(C)C)cc3)c(C(=O)O)ccc2c1.

What is the InChIKey of 1-[4-[(2S)-2-chloro-4-methylpentoxy]carbonylphenyl]-6-undec-10-enoxynaphthalene-2-carboxylic acid?

The InChIKey is ZYCHAFXYLRSZPJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H43ClO5/c1-4-5-6-7-8-9-10-11-12-21-40-30-18-20-31-28(23-30)17-19-32(34(37)38)33(31)26-13-15-27(16-14-26)35(39)41-24-29(36)22-25(2)3/h4,13-20,23,25,29H,1,5-12,21-22,24H2,2-3H3,(H,37,38)/t29-/m0/s1.

What are the key properties of 1-[4-[(2S)-2-chloro-4-methylpentoxy]carbonylphenyl]-6-undec-10-enoxynaphthalene-2-carboxylic acid?

1-[4-[(2S)-2-chloro-4-methylpentoxy]carbonylphenyl]-6-undec-10-enoxynaphthalene-2-carboxylic acid has a molecular weight of 579.18 g/mol, XLogP of 9.70, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2S)-2-chloro-4-methylpentoxy]carbonylphenyl]-6-undec-10-enoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 22859169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).