[3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C37H32ClF2NO4 — CID 175582836

IUPAC[3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1cccc(C(CCCCc3ccccc3)=C(F)F)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C37H32ClF2NO4/c1-24-32(33-22-29(44-2)19-20-34(33)41(24)37(43)26-15-17-28(38)18-16-26)23-35(42)45-30-13-8-12-27(21-30)31(36(39)40)14-7-6-11-25-9-4-3-5-10-25/h3-5,8-10,12-13,15-22H,6-7,11,14,23H2,1-2H3
InChIKeyASOSJAOZTJJANF-UHFFFAOYSA-N
MW628.12 g/mol
LogP9.47
Rot. Bonds11

About [3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

[3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 175582836) has the molecular formula C37H32ClF2NO4 and a molecular weight of 628.12 g/mol. Its IUPAC name is [3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name[3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID175582836
Molecular FormulaC37H32ClF2NO4
Molecular Weight628.12 g/mol
Exact Mass627.20
IUPAC Name[3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1cccc(C(CCCCc3ccccc3)=C(F)F)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C37H32ClF2NO4/c1-24-32(33-22-29(44-2)19-20-34(33)41(24)37(43)26-15-17-28(38)18-16-26)23-35(42)45-30-13-8-12-27(21-30)31(36(39)40)14-7-6-11-25-9-4-3-5-10-25/h3-5,8-10,12-13,15-22H,6-7,11,14,23H2,1-2H3
InChIKeyASOSJAOZTJJANF-UHFFFAOYSA-N
XLogP9.47
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.12
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 68880111
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217475
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 77248326
2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate
CID 177454612
ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217476
tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217477
(2S)-3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-phenylpropanoic acid
CID 12606305
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 4857725
(2-amino-2-oxo-1-phenylethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 16596434
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
CID 66813186
2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid
CID 10138321

Frequently Asked Questions

What is the IUPAC name of [3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of [3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 175582836) is [3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for [3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for [3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)Oc1cccc(C(CCCCc3ccccc3)=C(F)F)c1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is ASOSJAOZTJJANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClF2NO4/c1-24-32(33-22-29(44-2)19-20-34(33)41(24)37(43)26-15-17-28(38)18-16-26)23-35(42)45-30-13-8-12-27(21-30)31(36(39)40)14-7-6-11-25-9-4-3-5-10-25/h3-5,8-10,12-13,15-22H,6-7,11,14,23H2,1-2H3.
What are the key properties of [3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
[3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 628.12 g/mol, XLogP of 9.47, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 175582836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).