4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid

C23H18N2O2 — CID 110535496

IUPAC4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccc4ccccc4c3c3c2CNCC3)cc1
InChIInChI=1S/C23H18N2O2/c26-23(27)16-7-5-15(6-8-16)22-19-13-24-12-11-18(19)21-17-4-2-1-3-14(17)9-10-20(21)25-22/h1-10,24H,11-13H2,(H,26,27)
InChIKeyPUUQRODCJZYKAT-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.40
Rot. Bonds2

About 4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid

4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid (PubChem CID 110535496) has the molecular formula C23H18N2O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid
PubChem CID110535496
Molecular FormulaC23H18N2O2
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC Name4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccc4ccccc4c3c3c2CNCC3)cc1
InChIInChI=1S/C23H18N2O2/c26-23(27)16-7-5-15(6-8-16)22-19-13-24-12-11-18(19)21-17-4-2-1-3-14(17)9-10-20(21)25-22/h1-10,24H,11-13H2,(H,26,27)
InChIKeyPUUQRODCJZYKAT-UHFFFAOYSA-N
XLogP4.40
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid
CID 110535495
5-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110535482
2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol
CID 136781696
5-(3,5-dichloro-4-ethoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110531145
5-(2-methyl-1H-indol-3-yl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110534861
5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110531676
5-(3-bromo-4,5-dimethoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110529985
5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110531335
5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine
CID 1202976
5-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110530222
5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride
CID 146050890
5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110530230

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid?
The IUPAC name of 4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid (CID 110535496) is 4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid.
What is the SMILES notation for 4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid?
The canonical SMILES for 4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid is O=C(O)c1ccc(-c2nc3ccc4ccccc4c3c3c2CNCC3)cc1.
What is the InChIKey of 4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid?
The InChIKey is PUUQRODCJZYKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2/c26-23(27)16-7-5-15(6-8-16)22-19-13-24-12-11-18(19)21-17-4-2-1-3-14(17)9-10-20(21)25-22/h1-10,24H,11-13H2,(H,26,27).
What are the key properties of 4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid?
4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid is sourced from PubChem (CID 110535496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).