(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid

C20H20ClNO5 — CID 6209537

IUPAC(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C20H20ClNO5/c1-3-26-18-11-15(10-17(20(24)25)22-13(2)23)9-16(21)19(18)27-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,22,23)(H,24,25)/b17-10+
InChIKeyTXFFCVDRTURTKT-LICLKQGHSA-N
MW389.84 g/mol
LogP3.88
Rot. Bonds8

About (E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid

(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 6209537) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is (E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID6209537
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C20H20ClNO5/c1-3-26-18-11-15(10-17(20(24)25)22-13(2)23)9-16(21)19(18)27-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,22,23)(H,24,25)/b17-10+
InChIKeyTXFFCVDRTURTKT-LICLKQGHSA-N
XLogP3.88
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.88
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

(E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209529
(E)-2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 6209660
2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4768213
2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 4768678
2-acetamido-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4768224
(E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 6209696
2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772635
(E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210168
2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772541
(E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209743
(E)-2-acetamido-3-[3-chloro-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210619
(E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 6209840

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid (CID 6209537) is (E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid is CCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of (E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is TXFFCVDRTURTKT-LICLKQGHSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-3-26-18-11-15(10-17(20(24)25)22-13(2)23)9-16(21)19(18)27-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,22,23)(H,24,25)/b17-10+.
What are the key properties of (E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid?
(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 389.84 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 6209537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).