6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid

C17H12O4 — CID 71368788

IUPAC6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid
SMILESC#CCOc1cc2cccc(C(=O)O)c2cc1OCC#C
InChIInChI=1S/C17H12O4/c1-3-8-20-15-10-12-6-5-7-13(17(18)19)14(12)11-16(15)21-9-4-2/h1-2,5-7,10-11H,8-9H2,(H,18,19)
InChIKeyNKENKYITGJFGQG-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.56
Rot. Bonds5

About 6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid

6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid (PubChem CID 71368788) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid
PubChem CID71368788
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid
SMILESC#CCOc1cc2cccc(C(=O)O)c2cc1OCC#C
InChIInChI=1S/C17H12O4/c1-3-8-20-15-10-12-6-5-7-13(17(18)19)14(12)11-16(15)21-9-4-2/h1-2,5-7,10-11H,8-9H2,(H,18,19)
InChIKeyNKENKYITGJFGQG-UHFFFAOYSA-N
XLogP2.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-ethynylnaphthalene-1,6-dicarboxylic acid
CID 22140191
6-ethynylnaphthalene-1-carboxylic acid
CID 22338976
1-(3-prop-2-ynoxynaphthalen-2-yl)ethanone
CID 167078284
4-hydroxy-2-prop-2-ynoxybenzoic acid
CID 156621026
6-methyl-1,7-bis(prop-2-ynoxy)naphthalene
CID 167077992
2,3-bis(prop-2-ynoxy)naphthalen-1-ol
CID 155666633
5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid
CID 88959445
phenyl-(2-prop-2-ynoxyphenyl)methanone
CID 90928602
5-acetyl-3-iodooxynaphthalene-2-carboxylic acid
CID 174311034
6,7-difluoronaphthalene-1-carboxylic acid
CID 10856682
2-iodooxy-3-prop-2-ynylbenzoic acid
CID 174320150
2-methyl-6-prop-2-ynoxybenzoic acid
CID 174179997

Frequently Asked Questions

What is the IUPAC name of 6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid?
The IUPAC name of 6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid (CID 71368788) is 6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid.
What is the SMILES notation for 6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid?
The canonical SMILES for 6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid is C#CCOc1cc2cccc(C(=O)O)c2cc1OCC#C.
What is the InChIKey of 6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid?
The InChIKey is NKENKYITGJFGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c1-3-8-20-15-10-12-6-5-7-13(17(18)19)14(12)11-16(15)21-9-4-2/h1-2,5-7,10-11H,8-9H2,(H,18,19).
What are the key properties of 6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid?
6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid is sourced from PubChem (CID 71368788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).