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

C26H29ClFNO2 — CID 163262398

IUPACmethyl 1-chloro-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1Cl)CCCC=C2c1ccc(CC2CN(CCCF)C2)cc1
InChIInChI=1S/C26H29ClFNO2/c1-31-26(30)24-12-11-22-21(5-2-3-6-23(22)25(24)27)20-9-7-18(8-10-20)15-19-16-29(17-19)14-4-13-28/h5,7-12,19H,2-4,6,13-17H2,1H3
InChIKeySWLHBOGYYKTGID-UHFFFAOYSA-N
MW441.97 g/mol
LogP5.73
Rot. Bonds7

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

methyl 1-chloro-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 163262398) has the molecular formula C26H29ClFNO2 and a molecular weight of 441.97 g/mol. Its IUPAC name is methyl 1-chloro-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-chloro-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID163262398
Molecular FormulaC26H29ClFNO2
Molecular Weight441.97 g/mol
Exact Mass441.19
IUPAC Namemethyl 1-chloro-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1Cl)CCCC=C2c1ccc(CC2CN(CCCF)C2)cc1
InChIInChI=1S/C26H29ClFNO2/c1-31-26(30)24-12-11-22-21(5-2-3-6-23(22)25(24)27)20-9-7-18(8-10-20)15-19-16-29(17-19)14-4-13-28/h5,7-12,19H,2-4,6,13-17H2,1H3
InChIKeySWLHBOGYYKTGID-UHFFFAOYSA-N
XLogP5.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.97
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163262391
methyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163262251
6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-1-methoxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262620
methyl 6-bromo-3-cyano-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163262615
methyl 1-chloro-5-(trifluoromethylsulfanyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 167032496
methyl 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methyl-3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 169239820
ethane;5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(3-hydroxypropyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 169239770
1-(2,4-dichlorophenyl)-5-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 175759018
5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262664
5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[5-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 169239763
6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262503
6-(2-chloro-6-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262666

Frequently Asked Questions

What is the IUPAC name of methyl 1-chloro-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 1-chloro-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 163262398) is methyl 1-chloro-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 1-chloro-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 1-chloro-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1Cl)CCCC=C2c1ccc(CC2CN(CCCF)C2)cc1.
What is the InChIKey of methyl 1-chloro-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The InChIKey is SWLHBOGYYKTGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFNO2/c1-31-26(30)24-12-11-22-21(5-2-3-6-23(22)25(24)27)20-9-7-18(8-10-20)15-19-16-29(17-19)14-4-13-28/h5,7-12,19H,2-4,6,13-17H2,1H3.
What are the key properties of methyl 1-chloro-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
methyl 1-chloro-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 441.97 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-chloro-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 163262398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).