2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid

C25H30FNO3 — CID 70950638

IUPAC2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid
SMILESCOc1cc(-c2ccc(CC(=O)O)c(F)c2)cc2c1C(N(C)C1CC1)CCC2(C)C
InChIInChI=1S/C25H30FNO3/c1-25(2)10-9-21(27(3)18-7-8-18)24-19(25)11-17(13-22(24)30-4)15-5-6-16(14-23(28)29)20(26)12-15/h5-6,11-13,18,21H,7-10,14H2,1-4H3,(H,28,29)
InChIKeyOPTVWWYSJQZHOR-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.34
Rot. Bonds6

About 2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid

2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid (PubChem CID 70950638) has the molecular formula C25H30FNO3 and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid
PubChem CID70950638
Molecular FormulaC25H30FNO3
Molecular Weight411.52 g/mol
Exact Mass411.22
IUPAC Name2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid
SMILESCOc1cc(-c2ccc(CC(=O)O)c(F)c2)cc2c1C(N(C)C1CC1)CCC2(C)C
InChIInChI=1S/C25H30FNO3/c1-25(2)10-9-21(27(3)18-7-8-18)24-19(25)11-17(13-22(24)30-4)15-5-6-16(14-23(28)29)20(26)12-15/h5-6,11-13,18,21H,7-10,14H2,1-4H3,(H,28,29)
InChIKeyOPTVWWYSJQZHOR-UHFFFAOYSA-N
XLogP5.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid (CID 70950638) is 2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid is COc1cc(-c2ccc(CC(=O)O)c(F)c2)cc2c1C(N(C)C1CC1)CCC2(C)C.
What is the InChIKey of 2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid?
The InChIKey is OPTVWWYSJQZHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO3/c1-25(2)10-9-21(27(3)18-7-8-18)24-19(25)11-17(13-22(24)30-4)15-5-6-16(14-23(28)29)20(26)12-15/h5-6,11-13,18,21H,7-10,14H2,1-4H3,(H,28,29).
What are the key properties of 2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid?
2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid has a molecular weight of 411.52 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 70950638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).