1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dichlorophenyl)-1-methylurea

C19H19BrCl2N2O3 — CID 101088725

IUPAC1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dichlorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(Cl)c(Cl)c1)[C@@H]1c2cc(Br)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C19H19BrCl2N2O3/c1-19(2)17(25)16(12-8-10(20)4-7-15(12)27-19)24(3)18(26)23-11-5-6-13(21)14(22)9-11/h4-9,16-17,25H,1-3H3,(H,23,26)/t16-,17+/m1/s1
InChIKeyNFRXRMJEVKLRQE-SJORKVTESA-N
MW474.18 g/mol
LogP5.49
Rot. Bonds2

About 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dichlorophenyl)-1-methylurea

1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dichlorophenyl)-1-methylurea (PubChem CID 101088725) has the molecular formula C19H19BrCl2N2O3 and a molecular weight of 474.18 g/mol. Its IUPAC name is 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dichlorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dichlorophenyl)-1-methylurea
PubChem CID101088725
Molecular FormulaC19H19BrCl2N2O3
Molecular Weight474.18 g/mol
Exact Mass472.00
IUPAC Name1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dichlorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(Cl)c(Cl)c1)[C@@H]1c2cc(Br)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C19H19BrCl2N2O3/c1-19(2)17(25)16(12-8-10(20)4-7-15(12)27-19)24(3)18(26)23-11-5-6-13(21)14(22)9-11/h4-9,16-17,25H,1-3H3,(H,23,26)/t16-,17+/m1/s1
InChIKeyNFRXRMJEVKLRQE-SJORKVTESA-N
XLogP5.49
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.18
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dichlorophenyl)-1-methylurea?
The IUPAC name of 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dichlorophenyl)-1-methylurea (CID 101088725) is 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dichlorophenyl)-1-methylurea.
What is the SMILES notation for 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dichlorophenyl)-1-methylurea?
The canonical SMILES for 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dichlorophenyl)-1-methylurea is CN(C(=O)Nc1ccc(Cl)c(Cl)c1)[C@@H]1c2cc(Br)ccc2OC(C)(C)[C@H]1O.
What is the InChIKey of 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dichlorophenyl)-1-methylurea?
The InChIKey is NFRXRMJEVKLRQE-SJORKVTESA-N. The full InChI is InChI=1S/C19H19BrCl2N2O3/c1-19(2)17(25)16(12-8-10(20)4-7-15(12)27-19)24(3)18(26)23-11-5-6-13(21)14(22)9-11/h4-9,16-17,25H,1-3H3,(H,23,26)/t16-,17+/m1/s1.
What are the key properties of 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dichlorophenyl)-1-methylurea?
1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dichlorophenyl)-1-methylurea has a molecular weight of 474.18 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3,4-dichlorophenyl)-1-methylurea is sourced from PubChem (CID 101088725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).