methyl 6-(2,4-dichlorophenyl)-5-[3-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

About methyl 6-(2,4-dichlorophenyl)-5-[3-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 6-(2,4-dichlorophenyl)-5-[3-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 169239476) has the molecular formula C31H31Cl2FN2O2 and a molecular weight of 553.51 g/mol. Its IUPAC name is methyl 6-(2,4-dichlorophenyl)-5-[3-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Name	methyl 6-(2,4-dichlorophenyl)-5-[3-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID	169239476
Molecular Formula	C31H31Cl2FN2O2
Molecular Weight	553.51 g/mol
Exact Mass	552.17
IUPAC Name	methyl 6-(2,4-dichlorophenyl)-5-[3-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILES	COC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1cccc(NC2CN(CCCF)C2)c1
InChI	InChI=1S/C31H31Cl2FN2O2/c1-38-31(37)22-9-11-26-20(15-22)5-3-8-28(27-12-10-23(32)17-29(27)33)30(26)21-6-2-7-24(16-21)35-25-18-36(19-25)14-4-13-34/h2,6-7,9-12,15-17,25,35H,3-5,8,13-14,18-19H2,1H3
InChIKey	PETCUFHHQGWURN-UHFFFAOYSA-N
XLogP	7.53
TPSA	41.57 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,4-dichlorophenyl)-5-[3-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The IUPAC name of methyl 6-(2,4-dichlorophenyl)-5-[3-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 169239476) is methyl 6-(2,4-dichlorophenyl)-5-[3-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

What is the SMILES notation for methyl 6-(2,4-dichlorophenyl)-5-[3-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The canonical SMILES for methyl 6-(2,4-dichlorophenyl)-5-[3-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1cccc(NC2CN(CCCF)C2)c1.

What is the InChIKey of methyl 6-(2,4-dichlorophenyl)-5-[3-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The InChIKey is PETCUFHHQGWURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2FN2O2/c1-38-31(37)22-9-11-26-20(15-22)5-3-8-28(27-12-10-23(32)17-29(27)33)30(26)21-6-2-7-24(16-21)35-25-18-36(19-25)14-4-13-34/h2,6-7,9-12,15-17,25,35H,3-5,8,13-14,18-19H2,1H3.

What are the key properties of methyl 6-(2,4-dichlorophenyl)-5-[3-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

methyl 6-(2,4-dichlorophenyl)-5-[3-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 553.51 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(2,4-dichlorophenyl)-5-[3-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 169239476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).