3-[2-[2-(1,1-difluoro-2-methylprop-2-enyl)-4-phenylmethoxyphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid

C28H28F2N2O3 — CID 162598604

IUPAC3-[2-[2-(1,1-difluoro-2-methylprop-2-enyl)-4-phenylmethoxyphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
SMILESC=C(C)C(F)(F)c1cc(OCc2ccccc2)ccc1-c1ccc2c(n1)CCN(CCC(=O)O)C2
InChIInChI=1S/C28H28F2N2O3/c1-19(2)28(29,30)24-16-22(35-18-20-6-4-3-5-7-20)9-10-23(24)26-11-8-21-17-32(15-13-27(33)34)14-12-25(21)31-26/h3-11,16H,1,12-15,17-18H2,2H3,(H,33,34)
InChIKeyRZGXIWWXBQRVQJ-UHFFFAOYSA-N
MW478.54 g/mol
LogP5.83
Rot. Bonds9

About 3-[2-[2-(1,1-difluoro-2-methylprop-2-enyl)-4-phenylmethoxyphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid

3-[2-[2-(1,1-difluoro-2-methylprop-2-enyl)-4-phenylmethoxyphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid (PubChem CID 162598604) has the molecular formula C28H28F2N2O3 and a molecular weight of 478.54 g/mol. Its IUPAC name is 3-[2-[2-(1,1-difluoro-2-methylprop-2-enyl)-4-phenylmethoxyphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(1,1-difluoro-2-methylprop-2-enyl)-4-phenylmethoxyphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
PubChem CID162598604
Molecular FormulaC28H28F2N2O3
Molecular Weight478.54 g/mol
Exact Mass478.21
IUPAC Name3-[2-[2-(1,1-difluoro-2-methylprop-2-enyl)-4-phenylmethoxyphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
SMILESC=C(C)C(F)(F)c1cc(OCc2ccccc2)ccc1-c1ccc2c(n1)CCN(CCC(=O)O)C2
InChIInChI=1S/C28H28F2N2O3/c1-19(2)28(29,30)24-16-22(35-18-20-6-4-3-5-7-20)9-10-23(24)26-11-8-21-17-32(15-13-27(33)34)14-12-25(21)31-26/h3-11,16H,1,12-15,17-18H2,2H3,(H,33,34)
InChIKeyRZGXIWWXBQRVQJ-UHFFFAOYSA-N
XLogP5.83
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
CID 126618757
3-[2-(2-methoxy-4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
CID 126618725
3-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
CID 126618741
3-[2-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
CID 126618904
3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid
CID 126618661
3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid
CID 126618811
6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline
CID 143447303
2-(2-methoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 126619037
4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 67852873
3-[6-[4-[(3-chlorophenyl)methoxy]phenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propanoic acid
CID 126619039
3-[6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propanoic acid
CID 126618884
3-[7-(5-phenylpentoxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67199319

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1,1-difluoro-2-methylprop-2-enyl)-4-phenylmethoxyphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(1,1-difluoro-2-methylprop-2-enyl)-4-phenylmethoxyphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid (CID 162598604) is 3-[2-[2-(1,1-difluoro-2-methylprop-2-enyl)-4-phenylmethoxyphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(1,1-difluoro-2-methylprop-2-enyl)-4-phenylmethoxyphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(1,1-difluoro-2-methylprop-2-enyl)-4-phenylmethoxyphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid is C=C(C)C(F)(F)c1cc(OCc2ccccc2)ccc1-c1ccc2c(n1)CCN(CCC(=O)O)C2.
What is the InChIKey of 3-[2-[2-(1,1-difluoro-2-methylprop-2-enyl)-4-phenylmethoxyphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid?
The InChIKey is RZGXIWWXBQRVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O3/c1-19(2)28(29,30)24-16-22(35-18-20-6-4-3-5-7-20)9-10-23(24)26-11-8-21-17-32(15-13-27(33)34)14-12-25(21)31-26/h3-11,16H,1,12-15,17-18H2,2H3,(H,33,34).
What are the key properties of 3-[2-[2-(1,1-difluoro-2-methylprop-2-enyl)-4-phenylmethoxyphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid?
3-[2-[2-(1,1-difluoro-2-methylprop-2-enyl)-4-phenylmethoxyphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid has a molecular weight of 478.54 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1,1-difluoro-2-methylprop-2-enyl)-4-phenylmethoxyphenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid is sourced from PubChem (CID 162598604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).