ethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate

C40H57F2NO3 — CID 144798636

IUPACethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate
SMILESCC.CC.CC.CCC(N[C@H](C)c1cc(F)cc(OC)c1)c1cc(-c2cc(F)cc(CCC(=O)OC(C)C)c2)c2ccccc2c1.[H][H]
InChIInChI=1S/C34H37F2NO3.3C2H6.H2/c1-6-33(37-22(4)25-16-29(36)20-30(18-25)39-5)27-15-24-9-7-8-10-31(24)32(19-27)26-13-23(14-28(35)17-26)11-12-34(38)40-21(2)3;3*1-2;/h7-10,13-22,33,37H,6,11-12H2,1-5H3;3*1-2H3;1H/t22-,33?;;;;/m1..../s1
InChIKeyUANGXVHWVGKXFQ-QVTLQMDWSA-N
MW637.90 g/mol
LogP11.80
Rot. Bonds11

About ethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate

ethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate (PubChem CID 144798636) has the molecular formula C40H57F2NO3 and a molecular weight of 637.90 g/mol. Its IUPAC name is ethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate
PubChem CID144798636
Molecular FormulaC40H57F2NO3
Molecular Weight637.90 g/mol
Exact Mass637.43
IUPAC Nameethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate
SMILESCC.CC.CC.CCC(N[C@H](C)c1cc(F)cc(OC)c1)c1cc(-c2cc(F)cc(CCC(=O)OC(C)C)c2)c2ccccc2c1.[H][H]
InChIInChI=1S/C34H37F2NO3.3C2H6.H2/c1-6-33(37-22(4)25-16-29(36)20-30(18-25)39-5)27-15-24-9-7-8-10-31(24)32(19-27)26-13-23(14-28(35)17-26)11-12-34(38)40-21(2)3;3*1-2;/h7-10,13-22,33,37H,6,11-12H2,1-5H3;3*1-2H3;1H/t22-,33?;;;;/m1..../s1
InChIKeyUANGXVHWVGKXFQ-QVTLQMDWSA-N
XLogP11.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.90
LogP ≤ 511.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate with MolForge

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Related Compounds

2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid
CID 122422152
methyl 3-(3-fluoro-5-methoxyphenyl)propanoate
CID 68895290
propan-2-yl 3-(3-methoxyphenyl)propanoate
CID 14043098
N-[1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)propan-1-amine
CID 43180837
3-(3-fluorophenyl)-N-[1-(4-methoxyphenyl)propyl]propanamide
CID 43035596
(1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine
CID 122422057
3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid
CID 144798669
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate
CID 135780436
N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 129053025
2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid
CID 142375762
N-[1-(4-bromophenyl)propyl]-3-(3,5-dimethoxyphenyl)propanamide
CID 18110876
methyl 5-(3-fluoro-5-methoxyphenyl)pentanoate
CID 169128266

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate?
The IUPAC name of ethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate (CID 144798636) is ethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate.
What is the SMILES notation for ethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate?
The canonical SMILES for ethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate is CC.CC.CC.CCC(N[C@H](C)c1cc(F)cc(OC)c1)c1cc(-c2cc(F)cc(CCC(=O)OC(C)C)c2)c2ccccc2c1.[H][H].
What is the InChIKey of ethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate?
The InChIKey is UANGXVHWVGKXFQ-QVTLQMDWSA-N. The full InChI is InChI=1S/C34H37F2NO3.3C2H6.H2/c1-6-33(37-22(4)25-16-29(36)20-30(18-25)39-5)27-15-24-9-7-8-10-31(24)32(19-27)26-13-23(14-28(35)17-26)11-12-34(38)40-21(2)3;3*1-2;/h7-10,13-22,33,37H,6,11-12H2,1-5H3;3*1-2H3;1H/t22-,33?;;;;/m1..../s1.
What are the key properties of ethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate?
ethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate has a molecular weight of 637.90 g/mol, XLogP of 11.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate is sourced from PubChem (CID 144798636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).