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

C27H30FNO3 — CID 69073750

IUPAC2-[4-[2-[5-(cyclopropylmethylamino)-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(NCC1CC1)CCC2(C)C
InChIInChI=1S/C27H30FNO3/c1-27(2)11-10-23(29-16-18-5-6-18)26-21(27)12-19(14-24(26)32-3)7-4-17-8-9-20(15-25(30)31)22(28)13-17/h8-9,12-14,18,23,29H,5-6,10-11,15-16H2,1-3H3,(H,30,31)
InChIKeyUTHPZZMXKAAXNN-UHFFFAOYSA-N
MW435.54 g/mol
LogP4.97
Rot. Bonds6

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

2-[4-[2-[5-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid (PubChem CID 69073750) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is 2-[4-[2-[5-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[5-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid
PubChem CID69073750
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name2-[4-[2-[5-(cyclopropylmethylamino)-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(NCC1CC1)CCC2(C)C
InChIInChI=1S/C27H30FNO3/c1-27(2)11-10-23(29-16-18-5-6-18)26-21(27)12-19(14-24(26)32-3)7-4-17-8-9-20(15-25(30)31)22(28)13-17/h8-9,12-14,18,23,29H,5-6,10-11,15-16H2,1-3H3,(H,30,31)
InChIKeyUTHPZZMXKAAXNN-UHFFFAOYSA-N
XLogP4.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[5-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 164642845
5-{[(4-Fluorobenzyl)amino]methyl)-6-methoxy-2-naphthoic acid
CID 10427297
{4-[5-(Cyclopropyl-methyl-amino)-4-methoxy-8,8-dimethyl-5,6,7,8-tetrahydro-naphthalen-2-ylethynyl]-2-fluoro-phenyl}-acetic acid
CID 21107177
(2'-Cyclopropylaminomethyl-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid
CID 54673387
2-[5-[2-[[(3-Cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid
CID 68631121
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-[5-(Cyclopropyl-methyl-amino)-4-methoxy-8,8-dimethyl-5,6,7,8-tetrahydro-naphthalen-2-ylethynyl]-2-fluoro-phenyl}-acetic acid methyl ester
CID 69074012
methyl 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate
CID 69074715
3-[4-[(1S,3S)-3-[[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]amino]cyclopentyl]-2-(trifluoromethyl)phenyl]propanoic acid
CID 69669980
3-[4-[(1S,3R)-3-[[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]amino]cyclopentyl]-2-(trifluoromethyl)phenyl]propanoic acid
CID 69669989
2-[4-[5-[cyclopropyl(methyl)amino]-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-2-fluorophenyl]acetic acid
CID 70950638

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid (CID 69073750) is 2-[4-[2-[5-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-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(NCC1CC1)CCC2(C)C.
What is the InChIKey of 2-[4-[2-[5-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid?
The InChIKey is UTHPZZMXKAAXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-27(2)11-10-23(29-16-18-5-6-18)26-21(27)12-19(14-24(26)32-3)7-4-17-8-9-20(15-25(30)31)22(28)13-17/h8-9,12-14,18,23,29H,5-6,10-11,15-16H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[2-[5-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid?
2-[4-[2-[5-(cyclopropylmethylamino)-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 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(cyclopropylmethylamino)-4-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 69073750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).