[2-chloro-5-(3-methoxypropyl)phenyl]methyl 5-(1-carbamoylcyclopropyl)bicyclo[3.3.1]non-2-ene-2-carboxylate

C25H32ClNO4 — CID 90812342

IUPAC[2-chloro-5-(3-methoxypropyl)phenyl]methyl 5-(1-carbamoylcyclopropyl)bicyclo[3.3.1]non-2-ene-2-carboxylate
SMILESCOCCCc1ccc(Cl)c(COC(=O)C2=CCC3(C4(C(N)=O)CC4)CCCC2C3)c1
InChIInChI=1S/C25H32ClNO4/c1-30-13-3-4-17-6-7-21(26)19(14-17)16-31-22(28)20-8-10-24(9-2-5-18(20)15-24)25(11-12-25)23(27)29/h6-8,14,18H,2-5,9-13,15-16H2,1H3,(H2,27,29)
InChIKeyIANPSTWDXUVRKR-UHFFFAOYSA-N
MW445.99 g/mol
LogP4.73
Rot. Bonds9

About [2-chloro-5-(3-methoxypropyl)phenyl]methyl 5-(1-carbamoylcyclopropyl)bicyclo[3.3.1]non-2-ene-2-carboxylate

[2-chloro-5-(3-methoxypropyl)phenyl]methyl 5-(1-carbamoylcyclopropyl)bicyclo[3.3.1]non-2-ene-2-carboxylate (PubChem CID 90812342) has the molecular formula C25H32ClNO4 and a molecular weight of 445.99 g/mol. Its IUPAC name is [2-chloro-5-(3-methoxypropyl)phenyl]methyl 5-(1-carbamoylcyclopropyl)bicyclo[3.3.1]non-2-ene-2-carboxylate.

Molecular Properties

Compound Name[2-chloro-5-(3-methoxypropyl)phenyl]methyl 5-(1-carbamoylcyclopropyl)bicyclo[3.3.1]non-2-ene-2-carboxylate
PubChem CID90812342
Molecular FormulaC25H32ClNO4
Molecular Weight445.99 g/mol
Exact Mass445.20
IUPAC Name[2-chloro-5-(3-methoxypropyl)phenyl]methyl 5-(1-carbamoylcyclopropyl)bicyclo[3.3.1]non-2-ene-2-carboxylate
SMILESCOCCCc1ccc(Cl)c(COC(=O)C2=CCC3(C4(C(N)=O)CC4)CCCC2C3)c1
InChIInChI=1S/C25H32ClNO4/c1-30-13-3-4-17-6-7-21(26)19(14-17)16-31-22(28)20-8-10-24(9-2-5-18(20)15-24)25(11-12-25)23(27)29/h6-8,14,18H,2-5,9-13,15-16H2,1H3,(H2,27,29)
InChIKeyIANPSTWDXUVRKR-UHFFFAOYSA-N
XLogP4.73
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(3-methoxypropyl)phenyl]methyl 5-(1-carbamoylcyclopropyl)bicyclo[3.3.1]non-2-ene-2-carboxylate?
The IUPAC name of [2-chloro-5-(3-methoxypropyl)phenyl]methyl 5-(1-carbamoylcyclopropyl)bicyclo[3.3.1]non-2-ene-2-carboxylate (CID 90812342) is [2-chloro-5-(3-methoxypropyl)phenyl]methyl 5-(1-carbamoylcyclopropyl)bicyclo[3.3.1]non-2-ene-2-carboxylate.
What is the SMILES notation for [2-chloro-5-(3-methoxypropyl)phenyl]methyl 5-(1-carbamoylcyclopropyl)bicyclo[3.3.1]non-2-ene-2-carboxylate?
The canonical SMILES for [2-chloro-5-(3-methoxypropyl)phenyl]methyl 5-(1-carbamoylcyclopropyl)bicyclo[3.3.1]non-2-ene-2-carboxylate is COCCCc1ccc(Cl)c(COC(=O)C2=CCC3(C4(C(N)=O)CC4)CCCC2C3)c1.
What is the InChIKey of [2-chloro-5-(3-methoxypropyl)phenyl]methyl 5-(1-carbamoylcyclopropyl)bicyclo[3.3.1]non-2-ene-2-carboxylate?
The InChIKey is IANPSTWDXUVRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO4/c1-30-13-3-4-17-6-7-21(26)19(14-17)16-31-22(28)20-8-10-24(9-2-5-18(20)15-24)25(11-12-25)23(27)29/h6-8,14,18H,2-5,9-13,15-16H2,1H3,(H2,27,29).
What are the key properties of [2-chloro-5-(3-methoxypropyl)phenyl]methyl 5-(1-carbamoylcyclopropyl)bicyclo[3.3.1]non-2-ene-2-carboxylate?
[2-chloro-5-(3-methoxypropyl)phenyl]methyl 5-(1-carbamoylcyclopropyl)bicyclo[3.3.1]non-2-ene-2-carboxylate has a molecular weight of 445.99 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(3-methoxypropyl)phenyl]methyl 5-(1-carbamoylcyclopropyl)bicyclo[3.3.1]non-2-ene-2-carboxylate is sourced from PubChem (CID 90812342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).