2-(4-methylphenyl)-N-[3-phenyl-5-[(3Z)-2-(2H-tetrazol-5-yl)hexa-1,3,5-trien-3-yl]-2,3-dihydro-1-benzofuran-7-yl]acetamide

C30H27N5O2 — CID 146333857

IUPAC2-(4-methylphenyl)-N-[3-phenyl-5-[(3Z)-2-(2H-tetrazol-5-yl)hexa-1,3,5-trien-3-yl]-2,3-dihydro-1-benzofuran-7-yl]acetamide
SMILESC=C/C=C(\C(=C)c1nn[nH]n1)c1cc(NC(=O)Cc2ccc(C)cc2)c2c(c1)C(c1ccccc1)CO2
InChIInChI=1S/C30H27N5O2/c1-4-8-24(20(3)30-32-34-35-33-30)23-16-25-26(22-9-6-5-7-10-22)18-37-29(25)27(17-23)31-28(36)15-21-13-11-19(2)12-14-21/h4-14,16-17,26H,1,3,15,18H2,2H3,(H,31,36)(H,32,33,34,35)/b24-8+
InChIKeyWCBCITIHMDVHKN-KTZMUZOWSA-N
MW489.58 g/mol
LogP5.50
Rot. Bonds8

About 2-(4-methylphenyl)-N-[3-phenyl-5-[(3Z)-2-(2H-tetrazol-5-yl)hexa-1,3,5-trien-3-yl]-2,3-dihydro-1-benzofuran-7-yl]acetamide

2-(4-methylphenyl)-N-[3-phenyl-5-[(3Z)-2-(2H-tetrazol-5-yl)hexa-1,3,5-trien-3-yl]-2,3-dihydro-1-benzofuran-7-yl]acetamide (PubChem CID 146333857) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-[3-phenyl-5-[(3Z)-2-(2H-tetrazol-5-yl)hexa-1,3,5-trien-3-yl]-2,3-dihydro-1-benzofuran-7-yl]acetamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-[3-phenyl-5-[(3Z)-2-(2H-tetrazol-5-yl)hexa-1,3,5-trien-3-yl]-2,3-dihydro-1-benzofuran-7-yl]acetamide
PubChem CID146333857
Molecular FormulaC30H27N5O2
Molecular Weight489.58 g/mol
Exact Mass489.22
IUPAC Name2-(4-methylphenyl)-N-[3-phenyl-5-[(3Z)-2-(2H-tetrazol-5-yl)hexa-1,3,5-trien-3-yl]-2,3-dihydro-1-benzofuran-7-yl]acetamide
SMILESC=C/C=C(\C(=C)c1nn[nH]n1)c1cc(NC(=O)Cc2ccc(C)cc2)c2c(c1)C(c1ccccc1)CO2
InChIInChI=1S/C30H27N5O2/c1-4-8-24(20(3)30-32-34-35-33-30)23-16-25-26(22-9-6-5-7-10-22)18-37-29(25)27(17-23)31-28(36)15-21-13-11-19(2)12-14-21/h4-14,16-17,26H,1,3,15,18H2,2H3,(H,31,36)(H,32,33,34,35)/b24-8+
InChIKeyWCBCITIHMDVHKN-KTZMUZOWSA-N
XLogP5.50
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethene;2-(4-methylphenyl)-N-[3-phenyl-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]acetamide
CID 153397397
N-(7-bromo-3-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-2-(4-methylphenyl)acetamide
CID 163868903
1-[(2S,3R)-2-ethenyl-3-phenyl-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methylphenyl)urea
CID 146309996
2-(4-methylphenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 110720232
2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide
CID 163824881
N-[2-[cyclopentyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide
CID 158702308
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603
N-(2-benzylphenyl)-2-(4-methylphenyl)acetamide
CID 9192456
2-(4-methylphenyl)-N-[6-[(3-methylphenyl)methylamino]pyridazin-3-yl]acetamide
CID 113041016
N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylphenyl)acetamide
CID 146310815
N-(2,5-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 889351
N-(2-chlorophenyl)-2-(2H-tetrazol-5-yl)acetamide
CID 110499380

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-[3-phenyl-5-[(3Z)-2-(2H-tetrazol-5-yl)hexa-1,3,5-trien-3-yl]-2,3-dihydro-1-benzofuran-7-yl]acetamide?
The IUPAC name of 2-(4-methylphenyl)-N-[3-phenyl-5-[(3Z)-2-(2H-tetrazol-5-yl)hexa-1,3,5-trien-3-yl]-2,3-dihydro-1-benzofuran-7-yl]acetamide (CID 146333857) is 2-(4-methylphenyl)-N-[3-phenyl-5-[(3Z)-2-(2H-tetrazol-5-yl)hexa-1,3,5-trien-3-yl]-2,3-dihydro-1-benzofuran-7-yl]acetamide.
What is the SMILES notation for 2-(4-methylphenyl)-N-[3-phenyl-5-[(3Z)-2-(2H-tetrazol-5-yl)hexa-1,3,5-trien-3-yl]-2,3-dihydro-1-benzofuran-7-yl]acetamide?
The canonical SMILES for 2-(4-methylphenyl)-N-[3-phenyl-5-[(3Z)-2-(2H-tetrazol-5-yl)hexa-1,3,5-trien-3-yl]-2,3-dihydro-1-benzofuran-7-yl]acetamide is C=C/C=C(\C(=C)c1nn[nH]n1)c1cc(NC(=O)Cc2ccc(C)cc2)c2c(c1)C(c1ccccc1)CO2.
What is the InChIKey of 2-(4-methylphenyl)-N-[3-phenyl-5-[(3Z)-2-(2H-tetrazol-5-yl)hexa-1,3,5-trien-3-yl]-2,3-dihydro-1-benzofuran-7-yl]acetamide?
The InChIKey is WCBCITIHMDVHKN-KTZMUZOWSA-N. The full InChI is InChI=1S/C30H27N5O2/c1-4-8-24(20(3)30-32-34-35-33-30)23-16-25-26(22-9-6-5-7-10-22)18-37-29(25)27(17-23)31-28(36)15-21-13-11-19(2)12-14-21/h4-14,16-17,26H,1,3,15,18H2,2H3,(H,31,36)(H,32,33,34,35)/b24-8+.
What are the key properties of 2-(4-methylphenyl)-N-[3-phenyl-5-[(3Z)-2-(2H-tetrazol-5-yl)hexa-1,3,5-trien-3-yl]-2,3-dihydro-1-benzofuran-7-yl]acetamide?
2-(4-methylphenyl)-N-[3-phenyl-5-[(3Z)-2-(2H-tetrazol-5-yl)hexa-1,3,5-trien-3-yl]-2,3-dihydro-1-benzofuran-7-yl]acetamide has a molecular weight of 489.58 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-[3-phenyl-5-[(3Z)-2-(2H-tetrazol-5-yl)hexa-1,3,5-trien-3-yl]-2,3-dihydro-1-benzofuran-7-yl]acetamide is sourced from PubChem (CID 146333857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).