(E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid

C24H21NO5 — CID 15450009

IUPAC(E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid
SMILES[3H]/C(=C(\NC(=O)c1ccccc1)C(=O)O)c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C24H21NO5/c1-29-22-15-18(12-13-21(22)30-16-17-8-4-2-5-9-17)14-20(24(27)28)25-23(26)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,25,26)(H,27,28)/b20-14+/i14T
InChIKeyVKCKMTWWZPJOES-IIFODYHPSA-N
MW405.44 g/mol
LogP4.13
Rot. Bonds8

About (E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid

(E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid (PubChem CID 15450009) has the molecular formula C24H21NO5 and a molecular weight of 405.44 g/mol. Its IUPAC name is (E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid
PubChem CID15450009
Molecular FormulaC24H21NO5
Molecular Weight405.44 g/mol
Exact Mass405.15
IUPAC Name(E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid
SMILES[3H]/C(=C(\NC(=O)c1ccccc1)C(=O)O)c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C24H21NO5/c1-29-22-15-18(12-13-21(22)30-16-17-8-4-2-5-9-17)14-20(24(27)28)25-23(26)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,25,26)(H,27,28)/b20-14+/i14T
InChIKeyVKCKMTWWZPJOES-IIFODYHPSA-N
XLogP4.13
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.13
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-[(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
2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772635
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 5430728
(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210109
2-benzamido-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 4768649
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209986
2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4768829
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210153
N-(4-benzoylphenyl)-3-methoxy-4-phenylmethoxybenzamide
CID 139779423
2-hydroxy-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6291203

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid (CID 15450009) is (E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid is [3H]/C(=C(\NC(=O)c1ccccc1)C(=O)O)c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of (E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid?
The InChIKey is VKCKMTWWZPJOES-IIFODYHPSA-N. The full InChI is InChI=1S/C24H21NO5/c1-29-22-15-18(12-13-21(22)30-16-17-8-4-2-5-9-17)14-20(24(27)28)25-23(26)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,25,26)(H,27,28)/b20-14+/i14T.
What are the key properties of (E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid?
(E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid has a molecular weight of 405.44 g/mol, XLogP of 4.13, 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-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid is sourced from PubChem (CID 15450009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).