3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea

C30H28N2O2 — CID 22853553

IUPAC3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea
SMILESCOc1ccc([C@@H]2CCc3ccccc3[C@H]2NC(=O)N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H28N2O2/c1-34-26-19-16-23(17-20-26)28-21-18-22-10-8-9-15-27(22)29(28)31-30(33)32(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-17,19-20,28-29H,18,21H2,1H3,(H,31,33)/t28-,29+/m0/s1
InChIKeyMYBDQHBAPHRUJI-URLMMPGGSA-N
MW448.57 g/mol
LogP7.01
Rot. Bonds5

About 3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea

3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea (PubChem CID 22853553) has the molecular formula C30H28N2O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea.

Molecular Properties

Compound Name3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea
PubChem CID22853553
Molecular FormulaC30H28N2O2
Molecular Weight448.57 g/mol
Exact Mass448.22
IUPAC Name3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea
SMILESCOc1ccc([C@@H]2CCc3ccccc3[C@H]2NC(=O)N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H28N2O2/c1-34-26-19-16-23(17-20-26)28-21-18-22-10-8-9-15-27(22)29(28)31-30(33)32(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-17,19-20,28-29H,18,21H2,1H3,(H,31,33)/t28-,29+/m0/s1
InChIKeyMYBDQHBAPHRUJI-URLMMPGGSA-N
XLogP7.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea?
The IUPAC name of 3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea (CID 22853553) is 3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea.
What is the SMILES notation for 3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea?
The canonical SMILES for 3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea is COc1ccc([C@@H]2CCc3ccccc3[C@H]2NC(=O)N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea?
The InChIKey is MYBDQHBAPHRUJI-URLMMPGGSA-N. The full InChI is InChI=1S/C30H28N2O2/c1-34-26-19-16-23(17-20-26)28-21-18-22-10-8-9-15-27(22)29(28)31-30(33)32(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-17,19-20,28-29H,18,21H2,1H3,(H,31,33)/t28-,29+/m0/s1.
What are the key properties of 3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea?
3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea has a molecular weight of 448.57 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea is sourced from PubChem (CID 22853553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).