3-(2,3-dihydro-1-benzofuran-6-yl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid

C29H28N2O5 — CID 91447964

IUPAC3-(2,3-dihydro-1-benzofuran-6-yl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OCC2)c1coc2cc(OCCc3ccc4c(n3)CCCN4)ccc12
InChIInChI=1S/C29H28N2O5/c32-29(33)16-23(19-4-3-18-9-12-35-27(18)14-19)24-17-36-28-15-21(6-7-22(24)28)34-13-10-20-5-8-25-26(31-20)2-1-11-30-25/h3-8,14-15,17,23,30H,1-2,9-13,16H2,(H,32,33)
InChIKeyKFCWZFCWYRDHGX-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.35
Rot. Bonds8

About 3-(2,3-dihydro-1-benzofuran-6-yl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid

3-(2,3-dihydro-1-benzofuran-6-yl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid (PubChem CID 91447964) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-6-yl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-6-yl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid
PubChem CID91447964
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name3-(2,3-dihydro-1-benzofuran-6-yl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OCC2)c1coc2cc(OCCc3ccc4c(n3)CCCN4)ccc12
InChIInChI=1S/C29H28N2O5/c32-29(33)16-23(19-4-3-18-9-12-35-27(18)14-19)24-17-36-28-15-21(6-7-22(24)28)34-13-10-20-5-8-25-26(31-20)2-1-11-30-25/h3-8,14-15,17,23,30H,1-2,9-13,16H2,(H,32,33)
InChIKeyKFCWZFCWYRDHGX-UHFFFAOYSA-N
XLogP5.35
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-pyridin-3-yl-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid
CID 90855829
3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid
CID 91584403
3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid
CID 10118036
3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
CID 91607357
3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
CID 90743454
3-(4-cyanophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
CID 91502625
2-[2-[4-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]phenyl]cyclopropyl]acetic acid
CID 90807928
(3S)-3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 175555055
(3R)-3-[5-(1,3-dioxolan-2-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 175555103
3-quinolin-3-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
CID 90744243
(3R)-3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 175555031
(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid
CID 54355895

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-6-yl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-6-yl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid (CID 91447964) is 3-(2,3-dihydro-1-benzofuran-6-yl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-6-yl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-6-yl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid is O=C(O)CC(c1ccc2c(c1)OCC2)c1coc2cc(OCCc3ccc4c(n3)CCCN4)ccc12.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-6-yl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid?
The InChIKey is KFCWZFCWYRDHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c32-29(33)16-23(19-4-3-18-9-12-35-27(18)14-19)24-17-36-28-15-21(6-7-22(24)28)34-13-10-20-5-8-25-26(31-20)2-1-11-30-25/h3-8,14-15,17,23,30H,1-2,9-13,16H2,(H,32,33).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-6-yl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid?
3-(2,3-dihydro-1-benzofuran-6-yl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid has a molecular weight of 484.55 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-6-yl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 91447964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).