methyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate

C43H39N3O7 — CID 24750545

IUPACmethyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(N)c(OCc4cccc5ccccc45)c3)c(OCc3ccccc3)c2)c(OC(C)C)c1
InChIInChI=1S/C43H39N3O7/c1-27(2)53-40-24-32(43(49)50-3)18-21-37(40)46-42(48)31-17-20-36(39(23-31)51-25-28-10-5-4-6-11-28)45-41(47)30-16-19-35(44)38(22-30)52-26-33-14-9-13-29-12-7-8-15-34(29)33/h4-24,27H,25-26,44H2,1-3H3,(H,45,47)(H,46,48)
InChIKeyXROYQDASMWWEOF-UHFFFAOYSA-N
MW709.80 g/mol
LogP8.66
Rot. Bonds13

About methyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate

methyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate (PubChem CID 24750545) has the molecular formula C43H39N3O7 and a molecular weight of 709.80 g/mol. Its IUPAC name is methyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate
PubChem CID24750545
Molecular FormulaC43H39N3O7
Molecular Weight709.80 g/mol
Exact Mass709.28
IUPAC Namemethyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(N)c(OCc4cccc5ccccc45)c3)c(OCc3ccccc3)c2)c(OC(C)C)c1
InChIInChI=1S/C43H39N3O7/c1-27(2)53-40-24-32(43(49)50-3)18-21-37(40)46-42(48)31-17-20-36(39(23-31)51-25-28-10-5-4-6-11-28)45-41(47)30-16-19-35(44)38(22-30)52-26-33-14-9-13-29-12-7-8-15-34(29)33/h4-24,27H,25-26,44H2,1-3H3,(H,45,47)(H,46,48)
InChIKeyXROYQDASMWWEOF-UHFFFAOYSA-N
XLogP8.66
TPSA138.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.80
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate with MolForge

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Related Compounds

methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
CID 71747586
methyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate
CID 71747400
4-amino-3-phenylmethoxy-N-propan-2-ylbenzamide
CID 82069733
3-[(5-methoxycarbonyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 167899955
methyl 4-[(2-phenylmethoxyphenyl)carbamoyl]benzoate
CID 17178291
3-methoxy-N-naphthalen-1-yl-4-propan-2-yloxybenzamide
CID 112762780
methyl 4-amino-3-[(3-methylphenyl)methoxy]benzoate
CID 43380191
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
N-[4-[[4-(butylcarbamoyl)-2-[(4-methylphenyl)methoxy]phenyl]carbamoyl]-2-propan-2-yloxyphenyl]-4-methyl-3-phenylmethoxybenzamide
CID 71201807
methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate
CID 119303142
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 121356673

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate?
The IUPAC name of methyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate (CID 24750545) is methyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate?
The canonical SMILES for methyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate is COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(N)c(OCc4cccc5ccccc45)c3)c(OCc3ccccc3)c2)c(OC(C)C)c1.
What is the InChIKey of methyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate?
The InChIKey is XROYQDASMWWEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N3O7/c1-27(2)53-40-24-32(43(49)50-3)18-21-37(40)46-42(48)31-17-20-36(39(23-31)51-25-28-10-5-4-6-11-28)45-41(47)30-16-19-35(44)38(22-30)52-26-33-14-9-13-29-12-7-8-15-34(29)33/h4-24,27H,25-26,44H2,1-3H3,(H,45,47)(H,46,48).
What are the key properties of methyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate?
methyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate has a molecular weight of 709.80 g/mol, XLogP of 8.66, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[4-amino-3-(naphthalen-1-ylmethoxy)benzoyl]amino]-3-phenylmethoxybenzoyl]amino]-3-propan-2-yloxybenzoate is sourced from PubChem (CID 24750545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).