1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea

C23H26Cl2N2O4 — CID 167971877

IUPAC1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea
SMILESO=C(NC1CCOc2c1ccc(Cl)c2Cl)NC(c1ccccc1)C1(CO)CCOCC1
InChIInChI=1S/C23H26Cl2N2O4/c24-17-7-6-16-18(8-11-31-20(16)19(17)25)26-22(29)27-21(15-4-2-1-3-5-15)23(14-28)9-12-30-13-10-23/h1-7,18,21,28H,8-14H2,(H2,26,27,29)
InChIKeyIMDKORWAUUPXTA-UHFFFAOYSA-N
MW465.38 g/mol
LogP4.65
Rot. Bonds5

About 1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea

1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea (PubChem CID 167971877) has the molecular formula C23H26Cl2N2O4 and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea.

Molecular Properties

Compound Name1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea
PubChem CID167971877
Molecular FormulaC23H26Cl2N2O4
Molecular Weight465.38 g/mol
Exact Mass464.13
IUPAC Name1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea
SMILESO=C(NC1CCOc2c1ccc(Cl)c2Cl)NC(c1ccccc1)C1(CO)CCOCC1
InChIInChI=1S/C23H26Cl2N2O4/c24-17-7-6-16-18(8-11-31-20(16)19(17)25)26-22(29)27-21(15-4-2-1-3-5-15)23(14-28)9-12-30-13-10-23/h1-7,18,21,28H,8-14H2,(H2,26,27,29)
InChIKeyIMDKORWAUUPXTA-UHFFFAOYSA-N
XLogP4.65
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea?
The IUPAC name of 1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea (CID 167971877) is 1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea.
What is the SMILES notation for 1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea?
The canonical SMILES for 1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea is O=C(NC1CCOc2c1ccc(Cl)c2Cl)NC(c1ccccc1)C1(CO)CCOCC1.
What is the InChIKey of 1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea?
The InChIKey is IMDKORWAUUPXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O4/c24-17-7-6-16-18(8-11-31-20(16)19(17)25)26-22(29)27-21(15-4-2-1-3-5-15)23(14-28)9-12-30-13-10-23/h1-7,18,21,28H,8-14H2,(H2,26,27,29).
What are the key properties of 1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea?
1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea has a molecular weight of 465.38 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea is sourced from PubChem (CID 167971877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).