(E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid

C21H23NO5 — CID 6209603

IUPAC(E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C(/NC(C)=O)C(=O)O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C21H23NO5/c1-4-26-20-12-17(11-18(21(24)25)22-15(3)23)9-10-19(20)27-13-16-7-5-14(2)6-8-16/h5-12H,4,13H2,1-3H3,(H,22,23)(H,24,25)/b18-11+
InChIKeyGNRLZBAIEYSZPF-WOJGMQOQSA-N
MW369.42 g/mol
LogP3.53
Rot. Bonds8

About (E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid

(E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 6209603) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID6209603
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C(/NC(C)=O)C(=O)O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C21H23NO5/c1-4-26-20-12-17(11-18(21(24)25)22-15(3)23)9-10-19(20)27-13-16-7-5-14(2)6-8-16/h5-12H,4,13H2,1-3H3,(H,22,23)(H,24,25)/b18-11+
InChIKeyGNRLZBAIEYSZPF-WOJGMQOQSA-N
XLogP3.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.53
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-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209773
2-acetamido-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768172
2-acetamido-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768113
(E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209607
(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 6209537
(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-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 7139432
2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4768267
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768413
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 6209603) is (E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid is CCOc1cc(/C=C(/NC(C)=O)C(=O)O)ccc1OCc1ccc(C)cc1.
What is the InChIKey of (E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is GNRLZBAIEYSZPF-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-26-20-12-17(11-18(21(24)25)22-15(3)23)9-10-19(20)27-13-16-7-5-14(2)6-8-16/h5-12H,4,13H2,1-3H3,(H,22,23)(H,24,25)/b18-11+.
What are the key properties of (E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-2-acetamido-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 369.42 g/mol, XLogP of 3.53, 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-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6209603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).