ethyl 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate

C30H29ClFNO4 — CID 126597176

IUPACethyl 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(F)c3c2CN(C(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)CC3)c1
InChIInChI=1S/C30H29ClFNO4/c1-3-37-29(34)15-18-4-11-28(36-2)24(14-18)21-9-10-27(32)22-12-13-33(17-26(21)22)30(35)25-16-23(25)19-5-7-20(31)8-6-19/h4-11,14,23,25H,3,12-13,15-17H2,1-2H3/t23-,25+/m0/s1
InChIKeyAUKGXTBUANDYTO-UKILVPOCSA-N
MW522.02 g/mol
LogP5.95
Rot. Bonds7

About ethyl 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate

ethyl 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate (PubChem CID 126597176) has the molecular formula C30H29ClFNO4 and a molecular weight of 522.02 g/mol. Its IUPAC name is ethyl 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate
PubChem CID126597176
Molecular FormulaC30H29ClFNO4
Molecular Weight522.02 g/mol
Exact Mass521.18
IUPAC Nameethyl 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(F)c3c2CN(C(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)CC3)c1
InChIInChI=1S/C30H29ClFNO4/c1-3-37-29(34)15-18-4-11-28(36-2)24(14-18)21-9-10-27(32)22-12-13-33(17-26(21)22)30(35)25-16-23(25)19-5-7-20(31)8-6-19/h4-11,14,23,25H,3,12-13,15-17H2,1-2H3/t23-,25+/m0/s1
InChIKeyAUKGXTBUANDYTO-UKILVPOCSA-N
XLogP5.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.02
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate (CID 126597176) is ethyl 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(-c2ccc(F)c3c2CN(C(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)CC3)c1.
What is the InChIKey of ethyl 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate?
The InChIKey is AUKGXTBUANDYTO-UKILVPOCSA-N. The full InChI is InChI=1S/C30H29ClFNO4/c1-3-37-29(34)15-18-4-11-28(36-2)24(14-18)21-9-10-27(32)22-12-13-33(17-26(21)22)30(35)25-16-23(25)19-5-7-20(31)8-6-19/h4-11,14,23,25H,3,12-13,15-17H2,1-2H3/t23-,25+/m0/s1.
What are the key properties of ethyl 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate?
ethyl 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate has a molecular weight of 522.02 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 126597176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).