2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid

C29H31NO13 — CID 159961831

IUPAC2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid
SMILESCOc1cc(/C=C/C(=O)OCCOCCNC(=O)c2cc(CC(=O)O)c(CC(=O)O)c(CC(=O)O)c2)ccc1OC(C)=O
InChIInChI=1S/C29H31NO13/c1-17(31)43-23-5-3-18(11-24(23)40-2)4-6-28(38)42-10-9-41-8-7-30-29(39)21-12-19(14-25(32)33)22(16-27(36)37)20(13-21)15-26(34)35/h3-6,11-13H,7-10,14-16H2,1-2H3,(H,30,39)(H,32,33)(H,34,35)(H,36,37)/b6-4+
InChIKeyGSLILTPUILZMRW-GQCTYLIASA-N
MW601.56 g/mol
LogP1.50
Rot. Bonds17

About 2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid

2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid (PubChem CID 159961831) has the molecular formula C29H31NO13 and a molecular weight of 601.56 g/mol. Its IUPAC name is 2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid
PubChem CID159961831
Molecular FormulaC29H31NO13
Molecular Weight601.56 g/mol
Exact Mass601.18
IUPAC Name2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid
SMILESCOc1cc(/C=C/C(=O)OCCOCCNC(=O)c2cc(CC(=O)O)c(CC(=O)O)c(CC(=O)O)c2)ccc1OC(C)=O
InChIInChI=1S/C29H31NO13/c1-17(31)43-23-5-3-18(11-24(23)40-2)4-6-28(38)42-10-9-41-8-7-30-29(39)21-12-19(14-25(32)33)22(16-27(36)37)20(13-21)15-26(34)35/h3-6,11-13H,7-10,14-16H2,1-2H3,(H,30,39)(H,32,33)(H,34,35)(H,36,37)/b6-4+
InChIKeyGSLILTPUILZMRW-GQCTYLIASA-N
XLogP1.50
TPSA212.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.56
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(methylamino)ethoxy]ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 155475590
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
[4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate
CID 68925882
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169481023
methyl (E)-3-[4-(2-acetamidoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97034323
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate
CID 6475190
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823318

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid?
The IUPAC name of 2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid (CID 159961831) is 2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid?
The canonical SMILES for 2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid is COc1cc(/C=C/C(=O)OCCOCCNC(=O)c2cc(CC(=O)O)c(CC(=O)O)c(CC(=O)O)c2)ccc1OC(C)=O.
What is the InChIKey of 2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid?
The InChIKey is GSLILTPUILZMRW-GQCTYLIASA-N. The full InChI is InChI=1S/C29H31NO13/c1-17(31)43-23-5-3-18(11-24(23)40-2)4-6-28(38)42-10-9-41-8-7-30-29(39)21-12-19(14-25(32)33)22(16-27(36)37)20(13-21)15-26(34)35/h3-6,11-13H,7-10,14-16H2,1-2H3,(H,30,39)(H,32,33)(H,34,35)(H,36,37)/b6-4+.
What are the key properties of 2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid?
2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid has a molecular weight of 601.56 g/mol, XLogP of 1.50, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid is sourced from PubChem (CID 159961831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).