methyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate

C29H30FNO4 — CID 123199942

IUPACmethyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCN2Cc1cccc(-c2ccccc2C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C29H30FNO4/c1-29(2,3)35-28(33)24-12-6-5-11-22(24)23-13-7-9-21(26(23)30)18-31-16-8-10-19-17-20(27(32)34-4)14-15-25(19)31/h5-7,9,11-15,17H,8,10,16,18H2,1-4H3
InChIKeyAMUFGJYGNPZSKP-UHFFFAOYSA-N
MW475.56 g/mol
LogP6.19
Rot. Bonds5

About methyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate

methyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 123199942) has the molecular formula C29H30FNO4 and a molecular weight of 475.56 g/mol. Its IUPAC name is methyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate
PubChem CID123199942
Molecular FormulaC29H30FNO4
Molecular Weight475.56 g/mol
Exact Mass475.22
IUPAC Namemethyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCN2Cc1cccc(-c2ccccc2C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C29H30FNO4/c1-29(2,3)35-28(33)24-12-6-5-11-22(24)23-13-7-9-21(26(23)30)18-31-16-8-10-19-17-20(27(32)34-4)14-15-25(19)31/h5-7,9,11-15,17H,8,10,16,18H2,1-4H3
InChIKeyAMUFGJYGNPZSKP-UHFFFAOYSA-N
XLogP6.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate with MolForge

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Related Compounds

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CID 645583
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CID 1128149
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CID 2833930
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CID 2882340
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CID 3134422
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CID 11161937
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CID 11173292
CID 11173292
CID 11243912
CID 11243912

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate?
The IUPAC name of methyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate (CID 123199942) is methyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate?
The canonical SMILES for methyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CCCN2Cc1cccc(-c2ccccc2C(=O)OC(C)(C)C)c1F.
What is the InChIKey of methyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate?
The InChIKey is AMUFGJYGNPZSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO4/c1-29(2,3)35-28(33)24-12-6-5-11-22(24)23-13-7-9-21(26(23)30)18-31-16-8-10-19-17-20(27(32)34-4)14-15-25(19)31/h5-7,9,11-15,17H,8,10,16,18H2,1-4H3.
What are the key properties of methyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate?
methyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 475.56 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 123199942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).