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

C28H32FNO3 — CID 69074010

IUPACmethyl 2-[4-[2-[5-(cyclopropylmethylamino)-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)CCC3NCC2CC2)cc1F
InChIInChI=1S/C28H32FNO3/c1-28(2)12-11-24(30-17-19-6-7-19)27-22(28)13-20(15-25(27)32-3)8-5-18-9-10-21(23(29)14-18)16-26(31)33-4/h9-10,13-15,19,24,30H,6-7,11-12,16-17H2,1-4H3
InChIKeyOIUIMLOPOBFZIQ-UHFFFAOYSA-N
MW449.57 g/mol
LogP5.06
Rot. Bonds6

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

methyl 2-[4-[2-[5-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate (PubChem CID 69074010) has the molecular formula C28H32FNO3 and a molecular weight of 449.57 g/mol. Its IUPAC name is methyl 2-[4-[2-[5-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[5-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate
PubChem CID69074010
Molecular FormulaC28H32FNO3
Molecular Weight449.57 g/mol
Exact Mass449.24
IUPAC Namemethyl 2-[4-[2-[5-(cyclopropylmethylamino)-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)CCC3NCC2CC2)cc1F
InChIInChI=1S/C28H32FNO3/c1-28(2)12-11-24(30-17-19-6-7-19)27-22(28)13-20(15-25(27)32-3)8-5-18-9-10-21(23(29)14-18)16-26(31)33-4/h9-10,13-15,19,24,30H,6-7,11-12,16-17H2,1-4H3
InChIKeyOIUIMLOPOBFZIQ-UHFFFAOYSA-N
XLogP5.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.06
H-Bond Donors ≤ 51
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-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate (CID 69074010) is methyl 2-[4-[2-[5-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-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)CCC3NCC2CC2)cc1F.
What is the InChIKey of methyl 2-[4-[2-[5-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate?
The InChIKey is OIUIMLOPOBFZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO3/c1-28(2)12-11-24(30-17-19-6-7-19)27-22(28)13-20(15-25(27)32-3)8-5-18-9-10-21(23(29)14-18)16-26(31)33-4/h9-10,13-15,19,24,30H,6-7,11-12,16-17H2,1-4H3.
What are the key properties of methyl 2-[4-[2-[5-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate?
methyl 2-[4-[2-[5-(cyclopropylmethylamino)-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 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[5-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate is sourced from PubChem (CID 69074010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).