(E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid

C25H22BrNO5 — CID 6210094

IUPAC(E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)ccc1OCc1ccccc1Br
InChIInChI=1S/C25H22BrNO5/c1-2-31-23-15-17(12-13-22(23)32-16-19-10-6-7-11-20(19)26)14-21(25(29)30)27-24(28)18-8-4-3-5-9-18/h3-15H,2,16H2,1H3,(H,27,28)(H,29,30)/b21-14+
InChIKeySNIYMDBSDOGJQM-KGENOOAVSA-N
MW496.36 g/mol
LogP5.28
Rot. Bonds9

About (E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid

(E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid (PubChem CID 6210094) has the molecular formula C25H22BrNO5 and a molecular weight of 496.36 g/mol. Its IUPAC name is (E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
PubChem CID6210094
Molecular FormulaC25H22BrNO5
Molecular Weight496.36 g/mol
Exact Mass495.07
IUPAC Name(E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)ccc1OCc1ccccc1Br
InChIInChI=1S/C25H22BrNO5/c1-2-31-23-15-17(12-13-22(23)32-16-19-10-6-7-11-20(19)26)14-21(25(29)30)27-24(28)18-8-4-3-5-9-18/h3-15H,2,16H2,1H3,(H,27,28)(H,29,30)/b21-14+
InChIKeySNIYMDBSDOGJQM-KGENOOAVSA-N
XLogP5.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.36
LogP ≤ 55.28
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-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4769013
2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4769155
2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
CID 4772680
2-acetamido-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768172
2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4772715
(E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 6210203
2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 4768678
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-ethoxybenzoyl)amino]prop-2-enoic acid
CID 58631787
2-benzamido-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 4768649
2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4769049
2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4768835
(E)-2-[(4-chlorobenzoyl)amino]-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7481722

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid (CID 6210094) is (E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)ccc1OCc1ccccc1Br.
What is the InChIKey of (E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is SNIYMDBSDOGJQM-KGENOOAVSA-N. The full InChI is InChI=1S/C25H22BrNO5/c1-2-31-23-15-17(12-13-22(23)32-16-19-10-6-7-11-20(19)26)14-21(25(29)30)27-24(28)18-8-4-3-5-9-18/h3-15H,2,16H2,1H3,(H,27,28)(H,29,30)/b21-14+.
What are the key properties of (E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
(E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 496.36 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 6210094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).