benzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate

C41H45ClF2N2O4 — CID 146437902

IUPACbenzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate
SMILESCc1cc(OCc2cccc(-c3cccc(/C=C/CCN4CCC(F)(F)C4)c3C)c2C)c(Cl)cc1CNC(CO)C(=O)OCc1ccccc1
InChIInChI=1S/C41H45ClF2N2O4/c1-28-21-39(37(42)22-34(28)23-45-38(24-47)40(48)50-25-31-11-5-4-6-12-31)49-26-33-15-10-17-36(30(33)3)35-16-9-14-32(29(35)2)13-7-8-19-46-20-18-41(43,44)27-46/h4-7,9-17,21-22,38,45,47H,8,18-20,23-27H2,1-3H3/b13-7+
InChIKeyAUGQTRWYRJJKFR-NTUHNPAUSA-N
MW703.27 g/mol
LogP8.45
Rot. Bonds15

About benzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate

benzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate (PubChem CID 146437902) has the molecular formula C41H45ClF2N2O4 and a molecular weight of 703.27 g/mol. Its IUPAC name is benzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namebenzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate
PubChem CID146437902
Molecular FormulaC41H45ClF2N2O4
Molecular Weight703.27 g/mol
Exact Mass702.30
IUPAC Namebenzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate
SMILESCc1cc(OCc2cccc(-c3cccc(/C=C/CCN4CCC(F)(F)C4)c3C)c2C)c(Cl)cc1CNC(CO)C(=O)OCc1ccccc1
InChIInChI=1S/C41H45ClF2N2O4/c1-28-21-39(37(42)22-34(28)23-45-38(24-47)40(48)50-25-31-11-5-4-6-12-31)49-26-33-15-10-17-36(30(33)3)35-16-9-14-32(29(35)2)13-7-8-19-46-20-18-41(43,44)27-46/h4-7,9-17,21-22,38,45,47H,8,18-20,23-27H2,1-3H3/b13-7+
InChIKeyAUGQTRWYRJJKFR-NTUHNPAUSA-N
XLogP8.45
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.27
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate with MolForge

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Related Compounds

(2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid
CID 146438060
2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol
CID 146437835
5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
CID 146437937
methyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate
CID 175008134
4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide
CID 146438079
1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129020118
1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129020176
ethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride
CID 161129177
2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166471352
2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid
CID 134299003
2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
CID 146299935
1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid
CID 144804078

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate?
The IUPAC name of benzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate (CID 146437902) is benzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate.
What is the SMILES notation for benzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate?
The canonical SMILES for benzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate is Cc1cc(OCc2cccc(-c3cccc(/C=C/CCN4CCC(F)(F)C4)c3C)c2C)c(Cl)cc1CNC(CO)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate?
The InChIKey is AUGQTRWYRJJKFR-NTUHNPAUSA-N. The full InChI is InChI=1S/C41H45ClF2N2O4/c1-28-21-39(37(42)22-34(28)23-45-38(24-47)40(48)50-25-31-11-5-4-6-12-31)49-26-33-15-10-17-36(30(33)3)35-16-9-14-32(29(35)2)13-7-8-19-46-20-18-41(43,44)27-46/h4-7,9-17,21-22,38,45,47H,8,18-20,23-27H2,1-3H3/b13-7+.
What are the key properties of benzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate?
benzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate has a molecular weight of 703.27 g/mol, XLogP of 8.45, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate is sourced from PubChem (CID 146437902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).