4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide

C31H30ClNO5 — CID 126710122

About 4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide

4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide (PubChem CID 126710122) has the molecular formula C31H30ClNO5 and a molecular weight of 532.04 g/mol. Its IUPAC name is 4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide
• PubChem CID: 126710122
• Molecular Formula: C31H30ClNO5
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.18
• IUPAC Name: 4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide
• SMILES: O=C(NCCc1ccc(C2CC2)cc1O)c1ccc(Oc2cc3c(cc2Cl)C(C(O)=C2CC2)CCO3)cc1
• InChI: InChI=1S/C31H30ClNO5/c32-26-16-25-24(30(35)20-4-5-20)12-14-37-28(25)17-29(26)38-23-9-7-21(8-10-23)31(36)33-13-11-19-3-6-22(15-27(19)34)18-1-2-18/h3,6-10,15-18,24,34-35H,1-2,4-5,11-14H2,(H,33,36)
• InChIKey: RLRJZUOJFHTOTM-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide?

The IUPAC name of 4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide (CID 126710122) is 4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide.

What is the SMILES notation for 4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide?

The canonical SMILES for 4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide is O=C(NCCc1ccc(C2CC2)cc1O)c1ccc(Oc2cc3c(cc2Cl)C(C(O)=C2CC2)CCO3)cc1.

What is the InChIKey of 4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide?

The InChIKey is RLRJZUOJFHTOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO5/c32-26-16-25-24(30(35)20-4-5-20)12-14-37-28(25)17-29(26)38-23-9-7-21(8-10-23)31(36)33-13-11-19-3-6-22(15-27(19)34)18-1-2-18/h3,6-10,15-18,24,34-35H,1-2,4-5,11-14H2,(H,33,36).

What are the key properties of 4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide?

4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide has a molecular weight of 532.04 g/mol, XLogP of 7.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide is sourced from PubChem (CID 126710122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).