2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid

C23H27NO5 — CID 3807557

IUPAC2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCC(C)COc1ccc(C(=O)NC(=Cc2ccc(OC(C)C)cc2)C(=O)O)cc1
InChIInChI=1S/C23H27NO5/c1-15(2)14-28-19-11-7-18(8-12-19)22(25)24-21(23(26)27)13-17-5-9-20(10-6-17)29-16(3)4/h5-13,15-16H,14H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyHQAAPASTIVVWGQ-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.36
Rot. Bonds9

About 2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid

2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid (PubChem CID 3807557) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
PubChem CID3807557
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCC(C)COc1ccc(C(=O)NC(=Cc2ccc(OC(C)C)cc2)C(=O)O)cc1
InChIInChI=1S/C23H27NO5/c1-15(2)14-28-19-11-7-18(8-12-19)22(25)24-21(23(26)27)13-17-5-9-20(10-6-17)29-16(3)4/h5-13,15-16H,14H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyHQAAPASTIVVWGQ-UHFFFAOYSA-N
XLogP4.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.36
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

N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 1118010
N-[(Z)-3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 7380816
N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 66812067
N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 3129001
4-(2-methylpropoxy)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 43911075
N-[(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 2252769
N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 1337441
N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide
CID 66812684
4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273
2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium
CID 4652414
(Z)-2-(4-hydroxyphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 83953773
2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate
CID 6062932

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid (CID 3807557) is 2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid is CC(C)COc1ccc(C(=O)NC(=Cc2ccc(OC(C)C)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid?
The InChIKey is HQAAPASTIVVWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-15(2)14-28-19-11-7-18(8-12-19)22(25)24-21(23(26)27)13-17-5-9-20(10-6-17)29-16(3)4/h5-13,15-16H,14H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid?
2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid has a molecular weight of 397.47 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 3807557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).