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

C17H14O5 — CID 171425962

IUPAC(Z)-4-oxo-4-(7-prop-2-enoxynaphthalen-2-yl)oxybut-2-enoic acid
SMILESC=CCOc1ccc2ccc(OC(=O)/C=C\C(=O)O)cc2c1
InChIInChI=1S/C17H14O5/c1-2-9-21-14-5-3-12-4-6-15(11-13(12)10-14)22-17(20)8-7-16(18)19/h2-8,10-11H,1,9H2,(H,18,19)/b8-7-
InChIKeyONDQHBNFFKJDHJ-FPLPWBNLSA-N
MW298.29 g/mol
LogP2.95
Rot. Bonds6

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

(Z)-4-oxo-4-(7-prop-2-enoxynaphthalen-2-yl)oxybut-2-enoic acid (PubChem CID 171425962) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is (Z)-4-oxo-4-(7-prop-2-enoxynaphthalen-2-yl)oxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(7-prop-2-enoxynaphthalen-2-yl)oxybut-2-enoic acid
PubChem CID171425962
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name(Z)-4-oxo-4-(7-prop-2-enoxynaphthalen-2-yl)oxybut-2-enoic acid
SMILESC=CCOc1ccc2ccc(OC(=O)/C=C\C(=O)O)cc2c1
InChIInChI=1S/C17H14O5/c1-2-9-21-14-5-3-12-4-6-15(11-13(12)10-14)22-17(20)8-7-16(18)19/h2-8,10-11H,1,9H2,(H,18,19)/b8-7-
InChIKeyONDQHBNFFKJDHJ-FPLPWBNLSA-N
XLogP2.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid
CID 171425982
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
prop-2-enyl 6-prop-2-enoxynaphthalene-2-carboxylate
CID 90322332
4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
CID 68934918
(Z)-4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
CID 68934916
prop-2-enoic acid;prop-2-enoxybenzene
CID 174376278
[3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate
CID 101087654
bis(3-prop-2-enoxyphenyl) carbonate
CID 175530983
(5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate
CID 139854403
2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid
CID 69100488
2-amino-5-prop-2-enoxybenzoic acid
CID 57155191
(4-prop-2-enoxyphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139854089

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(7-prop-2-enoxynaphthalen-2-yl)oxybut-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(7-prop-2-enoxynaphthalen-2-yl)oxybut-2-enoic acid (CID 171425962) is (Z)-4-oxo-4-(7-prop-2-enoxynaphthalen-2-yl)oxybut-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(7-prop-2-enoxynaphthalen-2-yl)oxybut-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(7-prop-2-enoxynaphthalen-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-enoxynaphthalen-2-yl)oxybut-2-enoic acid?
The InChIKey is ONDQHBNFFKJDHJ-FPLPWBNLSA-N. The full InChI is InChI=1S/C17H14O5/c1-2-9-21-14-5-3-12-4-6-15(11-13(12)10-14)22-17(20)8-7-16(18)19/h2-8,10-11H,1,9H2,(H,18,19)/b8-7-.
What are the key properties of (Z)-4-oxo-4-(7-prop-2-enoxynaphthalen-2-yl)oxybut-2-enoic acid?
(Z)-4-oxo-4-(7-prop-2-enoxynaphthalen-2-yl)oxybut-2-enoic acid has a molecular weight of 298.29 g/mol, XLogP of 2.95, 6 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-enoxynaphthalen-2-yl)oxybut-2-enoic acid is sourced from PubChem (CID 171425962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).