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

C27H30FNO3 — CID 21107177

IUPAC2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid
SMILESCOc1cc(C#Cc2ccc(CC(=O)O)c(F)c2)cc2c1C(N(C)C1CC1)CCC2(C)C
InChIInChI=1S/C27H30FNO3/c1-27(2)12-11-23(29(3)20-9-10-20)26-21(27)13-18(15-24(26)32-4)6-5-17-7-8-19(16-25(30)31)22(28)14-17/h7-8,13-15,20,23H,9-12,16H2,1-4H3,(H,30,31)
InChIKeyFJWBIKPUHZYAEB-UHFFFAOYSA-N
MW435.54 g/mol
LogP5.07
Rot. Bonds5

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

2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid (PubChem CID 21107177) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid
PubChem CID21107177
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid
SMILESCOc1cc(C#Cc2ccc(CC(=O)O)c(F)c2)cc2c1C(N(C)C1CC1)CCC2(C)C
InChIInChI=1S/C27H30FNO3/c1-27(2)12-11-23(29(3)20-9-10-20)26-21(27)13-18(15-24(26)32-4)6-5-17-7-8-19(16-25(30)31)22(28)14-17/h7-8,13-15,20,23H,9-12,16H2,1-4H3,(H,30,31)
InChIKeyFJWBIKPUHZYAEB-UHFFFAOYSA-N
XLogP5.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid (CID 21107177) is 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid is COc1cc(C#Cc2ccc(CC(=O)O)c(F)c2)cc2c1C(N(C)C1CC1)CCC2(C)C.
What is the InChIKey of 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid?
The InChIKey is FJWBIKPUHZYAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-27(2)12-11-23(29(3)20-9-10-20)26-21(27)13-18(15-24(26)32-4)6-5-17-7-8-19(16-25(30)31)22(28)14-17/h7-8,13-15,20,23H,9-12,16H2,1-4H3,(H,30,31).
What are the key properties of 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid?
2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid has a molecular weight of 435.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 21107177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).