3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea

C33H30N2O4 — CID 18675998

IUPAC3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(N(C)C(=O)NCc2ccc(Cc3c(-c4ccc(O)cc4)ccc4cc(O)ccc34)cc2)cc1
InChIInChI=1S/C33H30N2O4/c1-35(26-10-15-29(39-2)16-11-26)33(38)34-21-23-5-3-22(4-6-23)19-32-30(24-7-12-27(36)13-8-24)17-9-25-20-28(37)14-18-31(25)32/h3-18,20,36-37H,19,21H2,1-2H3,(H,34,38)
InChIKeyTTXULDDDPBAMPT-UHFFFAOYSA-N
MW518.61 g/mol
LogP6.86
Rot. Bonds7

About 3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea

3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea (PubChem CID 18675998) has the molecular formula C33H30N2O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea
PubChem CID18675998
Molecular FormulaC33H30N2O4
Molecular Weight518.61 g/mol
Exact Mass518.22
IUPAC Name3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(N(C)C(=O)NCc2ccc(Cc3c(-c4ccc(O)cc4)ccc4cc(O)ccc34)cc2)cc1
InChIInChI=1S/C33H30N2O4/c1-35(26-10-15-29(39-2)16-11-26)33(38)34-21-23-5-3-22(4-6-23)19-32-30(24-7-12-27(36)13-8-24)17-9-25-20-28(37)14-18-31(25)32/h3-18,20,36-37H,19,21H2,1-2H3,(H,34,38)
InChIKeyTTXULDDDPBAMPT-UHFFFAOYSA-N
XLogP6.86
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea with MolForge

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Related Compounds

1-(4-chlorophenyl)-1-ethyl-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]urea
CID 18676028
6-(4-hydroxyphenyl)-5-[[4-[3-(naphthalen-1-ylamino)propoxy]phenyl]methyl]naphthalen-2-ol
CID 12020304
4-[1-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-(methoxymethoxy)naphthalen-2-yl]phenol;5-[[4-[iodo(tritio)-λ4-sulfanylidene]phosphanyloxyphenyl]methyl]-6-[4-(methoxymethoxy)phenyl]naphthalen-2-ol
CID 161487682
6-(4-hydroxyphenyl)-5-[[4-[4-(naphthalen-1-ylamino)butoxy]phenyl]methyl]naphthalen-2-ol
CID 18676036
2-(2,5-dihydroxyphenyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 71715351
N-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 115577590
1-(4-methoxyphenyl)-1,3-dimethylurea
CID 116655338
5-[[4-[4-(3H-azepin-7-yl)butoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol
CID 91488672
5-(4-methoxyphenyl)naphthalen-2-ol
CID 142144023
1,1-diethyl-3-[(4-methoxyphenyl)methyl]urea
CID 2988168
N-[(4-methoxyphenyl)methyl]-2-sulfanylacetamide
CID 58957123
2-[4-[6-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]hexyl]phenyl]acetic acid
CID 19830792

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea?
The IUPAC name of 3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea (CID 18675998) is 3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea?
The canonical SMILES for 3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea is COc1ccc(N(C)C(=O)NCc2ccc(Cc3c(-c4ccc(O)cc4)ccc4cc(O)ccc34)cc2)cc1.
What is the InChIKey of 3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea?
The InChIKey is TTXULDDDPBAMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O4/c1-35(26-10-15-29(39-2)16-11-26)33(38)34-21-23-5-3-22(4-6-23)19-32-30(24-7-12-27(36)13-8-24)17-9-25-20-28(37)14-18-31(25)32/h3-18,20,36-37H,19,21H2,1-2H3,(H,34,38).
What are the key properties of 3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea?
3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea has a molecular weight of 518.61 g/mol, XLogP of 6.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 18675998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).