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

C31H26N6O2 — CID 146309996

IUPAC1-[(2S,3R)-2-ethenyl-3-phenyl-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methylphenyl)urea
SMILESC=C[C@@H]1Oc2c(NC(=O)Nc3ccc(C)cc3)cc(-c3ccccc3-c3nn[nH]n3)cc2[C@H]1c1ccccc1
InChIInChI=1S/C31H26N6O2/c1-3-27-28(20-9-5-4-6-10-20)25-17-21(23-11-7-8-12-24(23)30-34-36-37-35-30)18-26(29(25)39-27)33-31(38)32-22-15-13-19(2)14-16-22/h3-18,27-28H,1H2,2H3,(H2,32,33,38)(H,34,35,36,37)/t27-,28+/m0/s1
InChIKeyAPKOMUKVJQRPHO-WUFINQPMSA-N
MW514.59 g/mol
LogP6.57
Rot. Bonds6

About 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

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 (PubChem CID 146309996) has the molecular formula C31H26N6O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2S,3R)-2-ethenyl-3-phenyl-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methylphenyl)urea
PubChem CID146309996
Molecular FormulaC31H26N6O2
Molecular Weight514.59 g/mol
Exact Mass514.21
IUPAC Name1-[(2S,3R)-2-ethenyl-3-phenyl-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methylphenyl)urea
SMILESC=C[C@@H]1Oc2c(NC(=O)Nc3ccc(C)cc3)cc(-c3ccccc3-c3nn[nH]n3)cc2[C@H]1c1ccccc1
InChIInChI=1S/C31H26N6O2/c1-3-27-28(20-9-5-4-6-10-20)25-17-21(23-11-7-8-12-24(23)30-34-36-37-35-30)18-26(29(25)39-27)33-31(38)32-22-15-13-19(2)14-16-22/h3-18,27-28H,1H2,2H3,(H2,32,33,38)(H,34,35,36,37)/t27-,28+/m0/s1
InChIKeyAPKOMUKVJQRPHO-WUFINQPMSA-N
XLogP6.57
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 86764419
1-(4-methylphenyl)-3-[3-(1-phenylprop-2-enyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]urea
CID 121339544
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469244
1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469018
1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea
CID 146333804
1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121339559
1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121339560
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea
CID 130221778
1-(4-chlorophenyl)-3-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 121339573
1-(4-methylphenyl)-3-[5-phenyl-7-(2-sulfamoylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]urea
CID 146309955
1-(4-chlorophenyl)-3-[3-(cyclopropylmethyl)-2-(oxan-4-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
CID 121339576

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H]1Oc2c(NC(=O)Nc3ccc(C)cc3)cc(-c3ccccc3-c3nn[nH]n3)cc2[C@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is APKOMUKVJQRPHO-WUFINQPMSA-N. The full InChI is InChI=1S/C31H26N6O2/c1-3-27-28(20-9-5-4-6-10-20)25-17-21(23-11-7-8-12-24(23)30-34-36-37-35-30)18-26(29(25)39-27)33-31(38)32-22-15-13-19(2)14-16-22/h3-18,27-28H,1H2,2H3,(H2,32,33,38)(H,34,35,36,37)/t27-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 514.59 g/mol, XLogP of 6.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146309996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).