3-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-1-methylurea

C19H21ClN2O4 — CID 6610402

IUPAC3-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-1-methylurea
SMILESCOc1cccc2c1OC[C@@H](CO)[C@H]2N(C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O4/c1-22(19(24)21-14-8-6-13(20)7-9-14)17-12(10-23)11-26-18-15(17)4-3-5-16(18)25-2/h3-9,12,17,23H,10-11H2,1-2H3,(H,21,24)/t12-,17-/m1/s1
InChIKeyLXTJEWSZGJHDLH-SJKOYZFVSA-N
MW376.84 g/mol
LogP3.55
Rot. Bonds4

About 3-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-1-methylurea

3-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-1-methylurea (PubChem CID 6610402) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-1-methylurea
PubChem CID6610402
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name3-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-1-methylurea
SMILESCOc1cccc2c1OC[C@@H](CO)[C@H]2N(C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O4/c1-22(19(24)21-14-8-6-13(20)7-9-14)17-12(10-23)11-26-18-15(17)4-3-5-16(18)25-2/h3-9,12,17,23H,10-11H2,1-2H3,(H,21,24)/t12-,17-/m1/s1
InChIKeyLXTJEWSZGJHDLH-SJKOYZFVSA-N
XLogP3.55
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-1-methylurea?
The IUPAC name of 3-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-1-methylurea (CID 6610402) is 3-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-1-methylurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-1-methylurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-1-methylurea is COc1cccc2c1OC[C@@H](CO)[C@H]2N(C)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-1-methylurea?
The InChIKey is LXTJEWSZGJHDLH-SJKOYZFVSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-22(19(24)21-14-8-6-13(20)7-9-14)17-12(10-23)11-26-18-15(17)4-3-5-16(18)25-2/h3-9,12,17,23H,10-11H2,1-2H3,(H,21,24)/t12-,17-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-1-methylurea?
3-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-1-methylurea has a molecular weight of 376.84 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl]-1-methylurea is sourced from PubChem (CID 6610402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).