2-[3-[1-[2-[3-(2-amino-5-nitrophenoxy)propoxy]-6-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]oxypropoxy]benzene-1,4-diamine

C40H40N4O8 — CID 143535451

IUPAC2-[3-[1-[2-[3-(2-amino-5-nitrophenoxy)propoxy]-6-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]oxypropoxy]benzene-1,4-diamine
SMILESCOc1ccc2c(-c3c(OCCCOc4cc([N+](=O)[O-])ccc4N)ccc4cc(OC)ccc34)c(OCCCOc3cc(N)ccc3N)ccc2c1
InChIInChI=1S/C40H40N4O8/c1-47-29-9-11-31-25(21-29)5-15-35(49-17-3-19-51-37-23-27(41)7-13-33(37)42)39(31)40-32-12-10-30(48-2)22-26(32)6-16-36(40)50-18-4-20-52-38-24-28(44(45)46)8-14-34(38)43/h5-16,21-24H,3-4,17-20,41-43H2,1-2H3
InChIKeyOMAMMTBSCBAWBM-UHFFFAOYSA-N
MW704.78 g/mol
LogP8.03
Rot. Bonds16

About 2-[3-[1-[2-[3-(2-amino-5-nitrophenoxy)propoxy]-6-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]oxypropoxy]benzene-1,4-diamine

2-[3-[1-[2-[3-(2-amino-5-nitrophenoxy)propoxy]-6-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]oxypropoxy]benzene-1,4-diamine (PubChem CID 143535451) has the molecular formula C40H40N4O8 and a molecular weight of 704.78 g/mol. Its IUPAC name is 2-[3-[1-[2-[3-(2-amino-5-nitrophenoxy)propoxy]-6-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]oxypropoxy]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[3-[1-[2-[3-(2-amino-5-nitrophenoxy)propoxy]-6-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]oxypropoxy]benzene-1,4-diamine
PubChem CID143535451
Molecular FormulaC40H40N4O8
Molecular Weight704.78 g/mol
Exact Mass704.28
IUPAC Name2-[3-[1-[2-[3-(2-amino-5-nitrophenoxy)propoxy]-6-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]oxypropoxy]benzene-1,4-diamine
SMILESCOc1ccc2c(-c3c(OCCCOc4cc([N+](=O)[O-])ccc4N)ccc4cc(OC)ccc34)c(OCCCOc3cc(N)ccc3N)ccc2c1
InChIInChI=1S/C40H40N4O8/c1-47-29-9-11-31-25(21-29)5-15-35(49-17-3-19-51-37-23-27(41)7-13-33(37)42)39(31)40-32-12-10-30(48-2)22-26(32)6-16-36(40)50-18-4-20-52-38-24-28(44(45)46)8-14-34(38)43/h5-16,21-24H,3-4,17-20,41-43H2,1-2H3
InChIKeyOMAMMTBSCBAWBM-UHFFFAOYSA-N
XLogP8.03
TPSA176.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.78
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-[3-[1-[2-[3-(2-amino-5-nitrophenoxy)propoxy]-6-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]oxypropoxy]benzene-1,4-diamine?
The IUPAC name of 2-[3-[1-[2-[3-(2-amino-5-nitrophenoxy)propoxy]-6-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]oxypropoxy]benzene-1,4-diamine (CID 143535451) is 2-[3-[1-[2-[3-(2-amino-5-nitrophenoxy)propoxy]-6-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]oxypropoxy]benzene-1,4-diamine.
What is the SMILES notation for 2-[3-[1-[2-[3-(2-amino-5-nitrophenoxy)propoxy]-6-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]oxypropoxy]benzene-1,4-diamine?
The canonical SMILES for 2-[3-[1-[2-[3-(2-amino-5-nitrophenoxy)propoxy]-6-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]oxypropoxy]benzene-1,4-diamine is COc1ccc2c(-c3c(OCCCOc4cc([N+](=O)[O-])ccc4N)ccc4cc(OC)ccc34)c(OCCCOc3cc(N)ccc3N)ccc2c1.
What is the InChIKey of 2-[3-[1-[2-[3-(2-amino-5-nitrophenoxy)propoxy]-6-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]oxypropoxy]benzene-1,4-diamine?
The InChIKey is OMAMMTBSCBAWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N4O8/c1-47-29-9-11-31-25(21-29)5-15-35(49-17-3-19-51-37-23-27(41)7-13-33(37)42)39(31)40-32-12-10-30(48-2)22-26(32)6-16-36(40)50-18-4-20-52-38-24-28(44(45)46)8-14-34(38)43/h5-16,21-24H,3-4,17-20,41-43H2,1-2H3.
What are the key properties of 2-[3-[1-[2-[3-(2-amino-5-nitrophenoxy)propoxy]-6-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]oxypropoxy]benzene-1,4-diamine?
2-[3-[1-[2-[3-(2-amino-5-nitrophenoxy)propoxy]-6-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]oxypropoxy]benzene-1,4-diamine has a molecular weight of 704.78 g/mol, XLogP of 8.03, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[2-[3-(2-amino-5-nitrophenoxy)propoxy]-6-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]oxypropoxy]benzene-1,4-diamine is sourced from PubChem (CID 143535451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).