methyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate

C29H34FNO3 — CID 69074715

IUPACmethyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(C#Cc2cc(CNCC3CC3)c3c(c2)C(C)(C)CC(C)(C)O3)cc1F
InChIInChI=1S/C29H34FNO3/c1-28(2)18-29(3,4)34-27-23(17-31-16-20-7-8-20)12-21(13-24(27)28)9-6-19-10-11-22(25(30)14-19)15-26(32)33-5/h10-14,20,31H,7-8,15-18H2,1-5H3
InChIKeyRIFDOIUEQBYQPN-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.28
Rot. Bonds6

About methyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate

methyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate (PubChem CID 69074715) has the molecular formula C29H34FNO3 and a molecular weight of 463.59 g/mol. Its IUPAC name is methyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate
PubChem CID69074715
Molecular FormulaC29H34FNO3
Molecular Weight463.59 g/mol
Exact Mass463.25
IUPAC Namemethyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(C#Cc2cc(CNCC3CC3)c3c(c2)C(C)(C)CC(C)(C)O3)cc1F
InChIInChI=1S/C29H34FNO3/c1-28(2)18-29(3,4)34-27-23(17-31-16-20-7-8-20)12-21(13-24(27)28)9-6-19-10-11-22(25(30)14-19)15-26(32)33-5/h10-14,20,31H,7-8,15-18H2,1-5H3
InChIKeyRIFDOIUEQBYQPN-UHFFFAOYSA-N
XLogP5.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate with MolForge

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Related Compounds

(4-{8-[(Cyclopropyl-methyl-amino)-methyl]-2,2,4,4-tetramethyl-chroman-6-ylethynyl}-2-fluoro-phenyl)-acetic acid
CID 11419537
N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 25054580
2-(2'-Ethylaminomethyl-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-2-methyl-propionic acid ethyl ester
CID 66607453
Benzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate
CID 66607618
(3-{[2-(2-Fluoro-phenyl)-ethylamino]-methyl}-4-methoxy-phenyl)-acetic acid methyl ester
CID 67165931
2-[4-[2-[5-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid
CID 69073750
2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid
CID 69073803
methyl 2-[4-[2-[5-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetate
CID 69074010
(4-{8-[(Cyclopropyl-methyl-amino)-methyl]-2,2,4,4-tetramethyl-chroman-6-ylethynyl}-2-fluoro-phenyl)-acetic acid methyl ester
CID 69074713
2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]phenyl]-2,2-difluoroacetic acid
CID 70950594
2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid
CID 70950595
2-[4-[8-[[butan-2-yl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]acetic acid
CID 70950696

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate (CID 69074715) is methyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate is COC(=O)Cc1ccc(C#Cc2cc(CNCC3CC3)c3c(c2)C(C)(C)CC(C)(C)O3)cc1F.
What is the InChIKey of methyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate?
The InChIKey is RIFDOIUEQBYQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FNO3/c1-28(2)18-29(3,4)34-27-23(17-31-16-20-7-8-20)12-21(13-24(27)28)9-6-19-10-11-22(25(30)14-19)15-26(32)33-5/h10-14,20,31H,7-8,15-18H2,1-5H3.
What are the key properties of methyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate?
methyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate has a molecular weight of 463.59 g/mol, XLogP of 5.28, 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-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate is sourced from PubChem (CID 69074715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).