(E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid

C21H22BrNO5 — CID 6210203

IUPAC(E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc(Br)c1OC(C)C
InChIInChI=1S/C21H22BrNO5/c1-4-27-18-12-14(10-16(22)19(18)28-13(2)3)11-17(21(25)26)23-20(24)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3,(H,23,24)(H,25,26)/b17-11+
InChIKeyXNWOWVMJPJKEPN-GZTJUZNOSA-N
MW448.31 g/mol
LogP4.49
Rot. Bonds8

About (E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid

(E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid (PubChem CID 6210203) has the molecular formula C21H22BrNO5 and a molecular weight of 448.31 g/mol. Its IUPAC name is (E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
PubChem CID6210203
Molecular FormulaC21H22BrNO5
Molecular Weight448.31 g/mol
Exact Mass447.07
IUPAC Name(E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc(Br)c1OC(C)C
InChIInChI=1S/C21H22BrNO5/c1-4-27-18-12-14(10-16(22)19(18)28-13(2)3)11-17(21(25)26)23-20(24)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3,(H,23,24)(H,25,26)/b17-11+
InChIKeyXNWOWVMJPJKEPN-GZTJUZNOSA-N
XLogP4.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.49
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-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 4768678
(E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209528
2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4769013
(E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid
CID 6209924
(E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 6210094
2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4768829
(E)-2-benzamido-3-[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210119
2-benzamido-3-[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769018
3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
CID 8706851
(E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209743
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-ethoxybenzoyl)amino]prop-2-enoic acid
CID 58631787
2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
CID 4772680

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid (CID 6210203) is (E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid is CCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc(Br)c1OC(C)C.
What is the InChIKey of (E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid?
The InChIKey is XNWOWVMJPJKEPN-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H22BrNO5/c1-4-27-18-12-14(10-16(22)19(18)28-13(2)3)11-17(21(25)26)23-20(24)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3,(H,23,24)(H,25,26)/b17-11+.
What are the key properties of (E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid?
(E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid has a molecular weight of 448.31 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 6210203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).