4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-(dicyclohexylmethoxycarbonyl)-1,3-dioxole-2-carboxylic acid

C35H44ClNO7 — CID 67589339

IUPAC4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-(dicyclohexylmethoxycarbonyl)-1,3-dioxole-2-carboxylic acid
SMILESCC(Cc1cccc(C2=COC(C(=O)O)(C(=O)OC(C3CCCCC3)C3CCCCC3)O2)c1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C35H44ClNO7/c1-23(37-21-30(38)27-15-9-17-29(36)20-27)18-24-10-8-16-28(19-24)31-22-42-35(44-31,33(39)40)34(41)43-32(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h8-10,15-17,19-20,22-23,25-26,30,32,37-38H,2-7,11-14,18,21H2,1H3,(H,39,40)
InChIKeyLAVPPESKAMLGPC-UHFFFAOYSA-N
MW626.19 g/mol
LogP6.79
Rot. Bonds12

About 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-(dicyclohexylmethoxycarbonyl)-1,3-dioxole-2-carboxylic acid

4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-(dicyclohexylmethoxycarbonyl)-1,3-dioxole-2-carboxylic acid (PubChem CID 67589339) has the molecular formula C35H44ClNO7 and a molecular weight of 626.19 g/mol. Its IUPAC name is 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-(dicyclohexylmethoxycarbonyl)-1,3-dioxole-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-(dicyclohexylmethoxycarbonyl)-1,3-dioxole-2-carboxylic acid
PubChem CID67589339
Molecular FormulaC35H44ClNO7
Molecular Weight626.19 g/mol
Exact Mass625.28
IUPAC Name4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-(dicyclohexylmethoxycarbonyl)-1,3-dioxole-2-carboxylic acid
SMILESCC(Cc1cccc(C2=COC(C(=O)O)(C(=O)OC(C3CCCCC3)C3CCCCC3)O2)c1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C35H44ClNO7/c1-23(37-21-30(38)27-15-9-17-29(36)20-27)18-24-10-8-16-28(19-24)31-22-42-35(44-31,33(39)40)34(41)43-32(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h8-10,15-17,19-20,22-23,25-26,30,32,37-38H,2-7,11-14,18,21H2,1H3,(H,39,40)
InChIKeyLAVPPESKAMLGPC-UHFFFAOYSA-N
XLogP6.79
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.19
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-(dicyclohexylmethoxycarbonyl)-1,3-dioxole-2-carboxylic acid?
The IUPAC name of 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-(dicyclohexylmethoxycarbonyl)-1,3-dioxole-2-carboxylic acid (CID 67589339) is 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-(dicyclohexylmethoxycarbonyl)-1,3-dioxole-2-carboxylic acid.
What is the SMILES notation for 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-(dicyclohexylmethoxycarbonyl)-1,3-dioxole-2-carboxylic acid?
The canonical SMILES for 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-(dicyclohexylmethoxycarbonyl)-1,3-dioxole-2-carboxylic acid is CC(Cc1cccc(C2=COC(C(=O)O)(C(=O)OC(C3CCCCC3)C3CCCCC3)O2)c1)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-(dicyclohexylmethoxycarbonyl)-1,3-dioxole-2-carboxylic acid?
The InChIKey is LAVPPESKAMLGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClNO7/c1-23(37-21-30(38)27-15-9-17-29(36)20-27)18-24-10-8-16-28(19-24)31-22-42-35(44-31,33(39)40)34(41)43-32(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h8-10,15-17,19-20,22-23,25-26,30,32,37-38H,2-7,11-14,18,21H2,1H3,(H,39,40).
What are the key properties of 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-(dicyclohexylmethoxycarbonyl)-1,3-dioxole-2-carboxylic acid?
4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-(dicyclohexylmethoxycarbonyl)-1,3-dioxole-2-carboxylic acid has a molecular weight of 626.19 g/mol, XLogP of 6.79, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-(dicyclohexylmethoxycarbonyl)-1,3-dioxole-2-carboxylic acid is sourced from PubChem (CID 67589339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).