(Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid

C17H12O5 — CID 171425982

IUPAC(Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid
SMILESC#CCOc1ccc2ccc(OC(=O)/C=C\C(=O)O)cc2c1
InChIInChI=1S/C17H12O5/c1-2-9-21-14-5-3-12-4-6-15(11-13(12)10-14)22-17(20)8-7-16(18)19/h1,3-8,10-11H,9H2,(H,18,19)/b8-7-
InChIKeyZVGNFKCFBGETSY-FPLPWBNLSA-N
MW296.28 g/mol
LogP2.40
Rot. Bonds5

About (Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid

(Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid (PubChem CID 171425982) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is (Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid
PubChem CID171425982
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Name(Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid
SMILESC#CCOc1ccc2ccc(OC(=O)/C=C\C(=O)O)cc2c1
InChIInChI=1S/C17H12O5/c1-2-9-21-14-5-3-12-4-6-15(11-13(12)10-14)22-17(20)8-7-16(18)19/h1,3-8,10-11H,9H2,(H,18,19)/b8-7-
InChIKeyZVGNFKCFBGETSY-FPLPWBNLSA-N
XLogP2.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-oxo-4-(7-prop-2-enoxynaphthalen-2-yl)oxybut-2-enoic acid
CID 171425962
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
(Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid
CID 174335661
7-prop-2-ynoxyisoquinoline-3-carboxylic acid
CID 91044374
2-(2-methylprop-1-enyl)-6-prop-2-ynoxynaphthalene
CID 170196742
(E)-1-(2-hydroxy-4-prop-2-ynoxyphenyl)-3-phenylprop-2-en-1-one
CID 118737996
(E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride
CID 118892491
(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid
CID 6439541
(Z)-4-(3-hydroxyphenoxy)-4-oxobut-2-enoic acid
CID 150587214
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
[2,4-bis(prop-2-ynoxy)phenyl]-phenylmethanone
CID 154134222
(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid
CID 21203952

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid (CID 171425982) is (Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid is C#CCOc1ccc2ccc(OC(=O)/C=C\C(=O)O)cc2c1.
What is the InChIKey of (Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid?
The InChIKey is ZVGNFKCFBGETSY-FPLPWBNLSA-N. The full InChI is InChI=1S/C17H12O5/c1-2-9-21-14-5-3-12-4-6-15(11-13(12)10-14)22-17(20)8-7-16(18)19/h1,3-8,10-11H,9H2,(H,18,19)/b8-7-.
What are the key properties of (Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid?
(Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid has a molecular weight of 296.28 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid is sourced from PubChem (CID 171425982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).