3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid

C23H34ClNO5 — CID 11583006

IUPAC3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid
SMILESCCCCCCCCCOc1ccc(CNC2CCC(C(=O)O)(C(=O)O)C2)cc1Cl
InChIInChI=1S/C23H34ClNO5/c1-2-3-4-5-6-7-8-13-30-20-10-9-17(14-19(20)24)16-25-18-11-12-23(15-18,21(26)27)22(28)29/h9-10,14,18,25H,2-8,11-13,15-16H2,1H3,(H,26,27)(H,28,29)
InChIKeyBNPUACXODXDNTR-UHFFFAOYSA-N
MW439.98 g/mol
LogP5.27
Rot. Bonds14

About 3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid

3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid (PubChem CID 11583006) has the molecular formula C23H34ClNO5 and a molecular weight of 439.98 g/mol. Its IUPAC name is 3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid
PubChem CID11583006
Molecular FormulaC23H34ClNO5
Molecular Weight439.98 g/mol
Exact Mass439.21
IUPAC Name3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid
SMILESCCCCCCCCCOc1ccc(CNC2CCC(C(=O)O)(C(=O)O)C2)cc1Cl
InChIInChI=1S/C23H34ClNO5/c1-2-3-4-5-6-7-8-13-30-20-10-9-17(14-19(20)24)16-25-18-11-12-23(15-18,21(26)27)22(28)29/h9-10,14,18,25H,2-8,11-13,15-16H2,1H3,(H,26,27)(H,28,29)
InChIKeyBNPUACXODXDNTR-UHFFFAOYSA-N
XLogP5.27
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.98
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid?
The IUPAC name of 3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid (CID 11583006) is 3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid.
What is the SMILES notation for 3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid?
The canonical SMILES for 3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid is CCCCCCCCCOc1ccc(CNC2CCC(C(=O)O)(C(=O)O)C2)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid?
The InChIKey is BNPUACXODXDNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClNO5/c1-2-3-4-5-6-7-8-13-30-20-10-9-17(14-19(20)24)16-25-18-11-12-23(15-18,21(26)27)22(28)29/h9-10,14,18,25H,2-8,11-13,15-16H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid?
3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid has a molecular weight of 439.98 g/mol, XLogP of 5.27, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid is sourced from PubChem (CID 11583006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).