disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride

C18H16Na2O6 — CID 173442672

IUPACdisodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride
SMILESO=C(O)COc1ccc(C=CC(=O)c2ccc(C(=O)O)cc2)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C18H14O6.2Na.2H/c19-16(13-4-6-14(7-5-13)18(22)23)10-3-12-1-8-15(9-2-12)24-11-17(20)21;;;;/h1-10H,11H2,(H,20,21)(H,22,23);;;;/q;2*+1;2*-1
InChIKeyKQBPINZJUCBBKV-UHFFFAOYSA-N
MW374.30 g/mol
LogP-3.02
Rot. Bonds7

About disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride

disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride (PubChem CID 173442672) has the molecular formula C18H16Na2O6 and a molecular weight of 374.30 g/mol. Its IUPAC name is disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride.

Molecular Properties

Compound Namedisodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride
PubChem CID173442672
Molecular FormulaC18H16Na2O6
Molecular Weight374.30 g/mol
Exact Mass374.07
IUPAC Namedisodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride
SMILESO=C(O)COc1ccc(C=CC(=O)c2ccc(C(=O)O)cc2)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C18H14O6.2Na.2H/c19-16(13-4-6-14(7-5-13)18(22)23)10-3-12-1-8-15(9-2-12)24-11-17(20)21;;;;/h1-10H,11H2,(H,20,21)(H,22,23);;;;/q;2*+1;2*-1
InChIKeyKQBPINZJUCBBKV-UHFFFAOYSA-N
XLogP-3.02
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 5-3.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 7973015
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721
sodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 173442694
2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid
CID 6166005
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8833099
4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 54387811
2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 170876536
CID 70588806
CID 70588806
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52921216

Frequently Asked Questions

What is the IUPAC name of disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride?
The IUPAC name of disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride (CID 173442672) is disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride.
What is the SMILES notation for disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride?
The canonical SMILES for disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride is O=C(O)COc1ccc(C=CC(=O)c2ccc(C(=O)O)cc2)cc1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride?
The InChIKey is KQBPINZJUCBBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6.2Na.2H/c19-16(13-4-6-14(7-5-13)18(22)23)10-3-12-1-8-15(9-2-12)24-11-17(20)21;;;;/h1-10H,11H2,(H,20,21)(H,22,23);;;;/q;2*+1;2*-1.
What are the key properties of disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride?
disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride has a molecular weight of 374.30 g/mol, XLogP of -3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride is sourced from PubChem (CID 173442672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).