3-methoxy-4-[[3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]-4-nitrobenzoyl]amino]-N-[4-(naphthalen-2-ylmethylcarbamoyl)-2-phenylmethoxyphenyl]benzamide

C52H48N4O9 — CID 177102021

IUPAC3-methoxy-4-[[3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]-4-nitrobenzoyl]amino]-N-[4-(naphthalen-2-ylmethylcarbamoyl)-2-phenylmethoxyphenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(C(=O)NCc3ccc4ccccc4c3)cc2OCc2ccccc2)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCCc2ccc(OC(C)(C)C)cc2)c1
InChIInChI=1S/C52H48N4O9/c1-52(2,3)65-42-21-15-34(16-22-42)26-27-63-48-31-41(20-25-45(48)56(60)61)51(59)54-43-23-19-40(29-46(43)62-4)50(58)55-44-24-18-39(30-47(44)64-33-35-10-6-5-7-11-35)49(57)53-32-36-14-17-37-12-8-9-13-38(37)28-36/h5-25,28-31H,26-27,32-33H2,1-4H3,(H,53,57)(H,54,59)(H,55,58)
InChIKeyYKGGBFNJCBDFGK-UHFFFAOYSA-N
MW872.98 g/mol
LogP10.57
Rot. Bonds17

About 3-methoxy-4-[[3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]-4-nitrobenzoyl]amino]-N-[4-(naphthalen-2-ylmethylcarbamoyl)-2-phenylmethoxyphenyl]benzamide

3-methoxy-4-[[3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]-4-nitrobenzoyl]amino]-N-[4-(naphthalen-2-ylmethylcarbamoyl)-2-phenylmethoxyphenyl]benzamide (PubChem CID 177102021) has the molecular formula C52H48N4O9 and a molecular weight of 872.98 g/mol. Its IUPAC name is 3-methoxy-4-[[3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]-4-nitrobenzoyl]amino]-N-[4-(naphthalen-2-ylmethylcarbamoyl)-2-phenylmethoxyphenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]-4-nitrobenzoyl]amino]-N-[4-(naphthalen-2-ylmethylcarbamoyl)-2-phenylmethoxyphenyl]benzamide
PubChem CID177102021
Molecular FormulaC52H48N4O9
Molecular Weight872.98 g/mol
Exact Mass872.34
IUPAC Name3-methoxy-4-[[3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]-4-nitrobenzoyl]amino]-N-[4-(naphthalen-2-ylmethylcarbamoyl)-2-phenylmethoxyphenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(C(=O)NCc3ccc4ccccc4c3)cc2OCc2ccccc2)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCCc2ccc(OC(C)(C)C)cc2)c1
InChIInChI=1S/C52H48N4O9/c1-52(2,3)65-42-21-15-34(16-22-42)26-27-63-48-31-41(20-25-45(48)56(60)61)51(59)54-43-23-19-40(29-46(43)62-4)50(58)55-44-24-18-39(30-47(44)64-33-35-10-6-5-7-11-35)49(57)53-32-36-14-17-37-12-8-9-13-38(37)28-36/h5-25,28-31H,26-27,32-33H2,1-4H3,(H,53,57)(H,54,59)(H,55,58)
InChIKeyYKGGBFNJCBDFGK-UHFFFAOYSA-N
XLogP10.57
TPSA167.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.98
LogP ≤ 510.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]-4-nitrobenzoyl]amino]-N-[4-(naphthalen-2-ylmethylcarbamoyl)-2-phenylmethoxyphenyl]benzamide?
The IUPAC name of 3-methoxy-4-[[3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]-4-nitrobenzoyl]amino]-N-[4-(naphthalen-2-ylmethylcarbamoyl)-2-phenylmethoxyphenyl]benzamide (CID 177102021) is 3-methoxy-4-[[3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]-4-nitrobenzoyl]amino]-N-[4-(naphthalen-2-ylmethylcarbamoyl)-2-phenylmethoxyphenyl]benzamide.
What is the SMILES notation for 3-methoxy-4-[[3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]-4-nitrobenzoyl]amino]-N-[4-(naphthalen-2-ylmethylcarbamoyl)-2-phenylmethoxyphenyl]benzamide?
The canonical SMILES for 3-methoxy-4-[[3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]-4-nitrobenzoyl]amino]-N-[4-(naphthalen-2-ylmethylcarbamoyl)-2-phenylmethoxyphenyl]benzamide is COc1cc(C(=O)Nc2ccc(C(=O)NCc3ccc4ccccc4c3)cc2OCc2ccccc2)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCCc2ccc(OC(C)(C)C)cc2)c1.
What is the InChIKey of 3-methoxy-4-[[3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]-4-nitrobenzoyl]amino]-N-[4-(naphthalen-2-ylmethylcarbamoyl)-2-phenylmethoxyphenyl]benzamide?
The InChIKey is YKGGBFNJCBDFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N4O9/c1-52(2,3)65-42-21-15-34(16-22-42)26-27-63-48-31-41(20-25-45(48)56(60)61)51(59)54-43-23-19-40(29-46(43)62-4)50(58)55-44-24-18-39(30-47(44)64-33-35-10-6-5-7-11-35)49(57)53-32-36-14-17-37-12-8-9-13-38(37)28-36/h5-25,28-31H,26-27,32-33H2,1-4H3,(H,53,57)(H,54,59)(H,55,58).
What are the key properties of 3-methoxy-4-[[3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]-4-nitrobenzoyl]amino]-N-[4-(naphthalen-2-ylmethylcarbamoyl)-2-phenylmethoxyphenyl]benzamide?
3-methoxy-4-[[3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]-4-nitrobenzoyl]amino]-N-[4-(naphthalen-2-ylmethylcarbamoyl)-2-phenylmethoxyphenyl]benzamide has a molecular weight of 872.98 g/mol, XLogP of 10.57, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]-4-nitrobenzoyl]amino]-N-[4-(naphthalen-2-ylmethylcarbamoyl)-2-phenylmethoxyphenyl]benzamide is sourced from PubChem (CID 177102021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).