(E)-3-[4-[2-[4-[bis(carboxymethyl)amino]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid

C23H25NO10 — CID 23656212

IUPAC(E)-3-[4-[2-[4-[bis(carboxymethyl)amino]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCCOc1ccc(N(CC(=O)O)CC(=O)O)cc1OC
InChIInChI=1S/C23H25NO10/c1-31-19-11-15(4-8-21(25)26)3-6-17(19)33-9-10-34-18-7-5-16(12-20(18)32-2)24(13-22(27)28)14-23(29)30/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)/b8-4+
InChIKeyMNCLIHZNGQFFQS-XBXARRHUSA-N
MW475.45 g/mol
LogP2.23
Rot. Bonds14

About (E)-3-[4-[2-[4-[bis(carboxymethyl)amino]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid

(E)-3-[4-[2-[4-[bis(carboxymethyl)amino]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 23656212) has the molecular formula C23H25NO10 and a molecular weight of 475.45 g/mol. Its IUPAC name is (E)-3-[4-[2-[4-[bis(carboxymethyl)amino]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[4-[bis(carboxymethyl)amino]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID23656212
Molecular FormulaC23H25NO10
Molecular Weight475.45 g/mol
Exact Mass475.15
IUPAC Name(E)-3-[4-[2-[4-[bis(carboxymethyl)amino]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCCOc1ccc(N(CC(=O)O)CC(=O)O)cc1OC
InChIInChI=1S/C23H25NO10/c1-31-19-11-15(4-8-21(25)26)3-6-17(19)33-9-10-34-18-7-5-16(12-20(18)32-2)24(13-22(27)28)14-23(29)30/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)/b8-4+
InChIKeyMNCLIHZNGQFFQS-XBXARRHUSA-N
XLogP2.23
TPSA152.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[4-[bis(carboxymethyl)amino]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[4-[bis(carboxymethyl)amino]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 23656212) is (E)-3-[4-[2-[4-[bis(carboxymethyl)amino]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[4-[bis(carboxymethyl)amino]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[4-[bis(carboxymethyl)amino]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1OCCOc1ccc(N(CC(=O)O)CC(=O)O)cc1OC.
What is the InChIKey of (E)-3-[4-[2-[4-[bis(carboxymethyl)amino]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is MNCLIHZNGQFFQS-XBXARRHUSA-N. The full InChI is InChI=1S/C23H25NO10/c1-31-19-11-15(4-8-21(25)26)3-6-17(19)33-9-10-34-18-7-5-16(12-20(18)32-2)24(13-22(27)28)14-23(29)30/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)/b8-4+.
What are the key properties of (E)-3-[4-[2-[4-[bis(carboxymethyl)amino]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[2-[4-[bis(carboxymethyl)amino]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 475.45 g/mol, XLogP of 2.23, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[4-[bis(carboxymethyl)amino]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 23656212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).