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

C28H32FNO3 — CID 69074012

IUPACmethyl 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(C#Cc2cc(OC)c3c(c2)C(C)(C)CCC3N(C)C2CC2)cc1F
InChIInChI=1S/C28H32FNO3/c1-28(2)13-12-24(30(3)21-10-11-21)27-22(28)14-19(16-25(27)32-4)7-6-18-8-9-20(23(29)15-18)17-26(31)33-5/h8-9,14-16,21,24H,10-13,17H2,1-5H3
InChIKeyUPTCZXDTIMGQCM-UHFFFAOYSA-N
MW449.57 g/mol
LogP5.16
Rot. Bonds5

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

methyl 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate (PubChem CID 69074012) has the molecular formula C28H32FNO3 and a molecular weight of 449.57 g/mol. Its IUPAC name is methyl 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate
PubChem CID69074012
Molecular FormulaC28H32FNO3
Molecular Weight449.57 g/mol
Exact Mass449.24
IUPAC Namemethyl 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(C#Cc2cc(OC)c3c(c2)C(C)(C)CCC3N(C)C2CC2)cc1F
InChIInChI=1S/C28H32FNO3/c1-28(2)13-12-24(30(3)21-10-11-21)27-22(28)14-19(16-25(27)32-4)7-6-18-8-9-20(23(29)15-18)17-26(31)33-5/h8-9,14-16,21,24H,10-13,17H2,1-5H3
InChIKeyUPTCZXDTIMGQCM-UHFFFAOYSA-N
XLogP5.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate (CID 69074012) is methyl 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate is COC(=O)Cc1ccc(C#Cc2cc(OC)c3c(c2)C(C)(C)CCC3N(C)C2CC2)cc1F.
What is the InChIKey of methyl 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate?
The InChIKey is UPTCZXDTIMGQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO3/c1-28(2)13-12-24(30(3)21-10-11-21)27-22(28)14-19(16-25(27)32-4)7-6-18-8-9-20(23(29)15-18)17-26(31)33-5/h8-9,14-16,21,24H,10-13,17H2,1-5H3.
What are the key properties of methyl 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate?
methyl 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate has a molecular weight of 449.57 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate is sourced from PubChem (CID 69074012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).