2-(3-chloro-4-cyclohexylbenzoyl)-2-[(cyclohexylamino)methyl]-1,3-dioxolane-4,5-dione

C23H28ClNO5 — CID 139712542

IUPAC2-(3-chloro-4-cyclohexylbenzoyl)-2-[(cyclohexylamino)methyl]-1,3-dioxolane-4,5-dione
SMILESO=C1OC(CNC2CCCCC2)(C(=O)c2ccc(C3CCCCC3)c(Cl)c2)OC1=O
InChIInChI=1S/C23H28ClNO5/c24-19-13-16(11-12-18(19)15-7-3-1-4-8-15)20(26)23(29-21(27)22(28)30-23)14-25-17-9-5-2-6-10-17/h11-13,15,17,25H,1-10,14H2
InChIKeyQQNJJQFZXZWOIB-UHFFFAOYSA-N
MW433.93 g/mol
LogP4.29
Rot. Bonds6

About 2-(3-chloro-4-cyclohexylbenzoyl)-2-[(cyclohexylamino)methyl]-1,3-dioxolane-4,5-dione

2-(3-chloro-4-cyclohexylbenzoyl)-2-[(cyclohexylamino)methyl]-1,3-dioxolane-4,5-dione (PubChem CID 139712542) has the molecular formula C23H28ClNO5 and a molecular weight of 433.93 g/mol. Its IUPAC name is 2-(3-chloro-4-cyclohexylbenzoyl)-2-[(cyclohexylamino)methyl]-1,3-dioxolane-4,5-dione.

Molecular Properties

Compound Name2-(3-chloro-4-cyclohexylbenzoyl)-2-[(cyclohexylamino)methyl]-1,3-dioxolane-4,5-dione
PubChem CID139712542
Molecular FormulaC23H28ClNO5
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Name2-(3-chloro-4-cyclohexylbenzoyl)-2-[(cyclohexylamino)methyl]-1,3-dioxolane-4,5-dione
SMILESO=C1OC(CNC2CCCCC2)(C(=O)c2ccc(C3CCCCC3)c(Cl)c2)OC1=O
InChIInChI=1S/C23H28ClNO5/c24-19-13-16(11-12-18(19)15-7-3-1-4-8-15)20(26)23(29-21(27)22(28)30-23)14-25-17-9-5-2-6-10-17/h11-13,15,17,25H,1-10,14H2
InChIKeyQQNJJQFZXZWOIB-UHFFFAOYSA-N
XLogP4.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyclohexylbenzoyl)-2-[(cyclohexylamino)methyl]-1,3-dioxolane-4,5-dione?
The IUPAC name of 2-(3-chloro-4-cyclohexylbenzoyl)-2-[(cyclohexylamino)methyl]-1,3-dioxolane-4,5-dione (CID 139712542) is 2-(3-chloro-4-cyclohexylbenzoyl)-2-[(cyclohexylamino)methyl]-1,3-dioxolane-4,5-dione.
What is the SMILES notation for 2-(3-chloro-4-cyclohexylbenzoyl)-2-[(cyclohexylamino)methyl]-1,3-dioxolane-4,5-dione?
The canonical SMILES for 2-(3-chloro-4-cyclohexylbenzoyl)-2-[(cyclohexylamino)methyl]-1,3-dioxolane-4,5-dione is O=C1OC(CNC2CCCCC2)(C(=O)c2ccc(C3CCCCC3)c(Cl)c2)OC1=O.
What is the InChIKey of 2-(3-chloro-4-cyclohexylbenzoyl)-2-[(cyclohexylamino)methyl]-1,3-dioxolane-4,5-dione?
The InChIKey is QQNJJQFZXZWOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO5/c24-19-13-16(11-12-18(19)15-7-3-1-4-8-15)20(26)23(29-21(27)22(28)30-23)14-25-17-9-5-2-6-10-17/h11-13,15,17,25H,1-10,14H2.
What are the key properties of 2-(3-chloro-4-cyclohexylbenzoyl)-2-[(cyclohexylamino)methyl]-1,3-dioxolane-4,5-dione?
2-(3-chloro-4-cyclohexylbenzoyl)-2-[(cyclohexylamino)methyl]-1,3-dioxolane-4,5-dione has a molecular weight of 433.93 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyclohexylbenzoyl)-2-[(cyclohexylamino)methyl]-1,3-dioxolane-4,5-dione is sourced from PubChem (CID 139712542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).