1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate

C63H52BrI2NO6 — CID 161316875

IUPAC1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate
SMILESCCOC(=O)C(Cc1cc2ccccc2c(-c2c(OC)c(I)cc3ccccc23)c1OC)N=C(c1ccccc1)c1ccccc1.COc1c(I)cc2ccccc2c1-c1c(OC)c(CBr)cc2ccccc12
InChIInChI=1S/C40H34INO4.C23H18BrIO2/c1-4-46-40(43)34(42-37(26-15-7-5-8-16-26)27-17-9-6-10-18-27)25-30-23-28-19-11-13-21-31(28)35(38(30)44-2)36-32-22-14-12-20-29(32)24-33(41)39(36)45-3;1-26-22-16(13-24)11-14-7-3-5-9-17(14)20(22)21-18-10-6-4-8-15(18)12-19(25)23(21)27-2/h5-24,34H,4,25H2,1-3H3;3-12H,13H2,1-2H3
InChIKeyVJPODIIQYMTEKG-UHFFFAOYSA-N
MW1252.82 g/mol
LogP16.47
Rot. Bonds14

About 1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate

1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate (PubChem CID 161316875) has the molecular formula C63H52BrI2NO6 and a molecular weight of 1252.82 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate.

Molecular Properties

Compound Name1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate
PubChem CID161316875
Molecular FormulaC63H52BrI2NO6
Molecular Weight1252.82 g/mol
Exact Mass1251.11
IUPAC Name1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate
SMILESCCOC(=O)C(Cc1cc2ccccc2c(-c2c(OC)c(I)cc3ccccc23)c1OC)N=C(c1ccccc1)c1ccccc1.COc1c(I)cc2ccccc2c1-c1c(OC)c(CBr)cc2ccccc12
InChIInChI=1S/C40H34INO4.C23H18BrIO2/c1-4-46-40(43)34(42-37(26-15-7-5-8-16-26)27-17-9-6-10-18-27)25-30-23-28-19-11-13-21-31(28)35(38(30)44-2)36-32-22-14-12-20-29(32)24-33(41)39(36)45-3;1-26-22-16(13-24)11-14-7-3-5-9-17(14)20(22)21-18-10-6-4-8-15(18)12-19(25)23(21)27-2/h5-24,34H,4,25H2,1-3H3;3-12H,13H2,1-2H3
InChIKeyVJPODIIQYMTEKG-UHFFFAOYSA-N
XLogP16.47
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001252.82
LogP ≤ 516.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate?
The IUPAC name of 1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate (CID 161316875) is 1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate.
What is the SMILES notation for 1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate?
The canonical SMILES for 1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate is CCOC(=O)C(Cc1cc2ccccc2c(-c2c(OC)c(I)cc3ccccc23)c1OC)N=C(c1ccccc1)c1ccccc1.COc1c(I)cc2ccccc2c1-c1c(OC)c(CBr)cc2ccccc12.
What is the InChIKey of 1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate?
The InChIKey is VJPODIIQYMTEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34INO4.C23H18BrIO2/c1-4-46-40(43)34(42-37(26-15-7-5-8-16-26)27-17-9-6-10-18-27)25-30-23-28-19-11-13-21-31(28)35(38(30)44-2)36-32-22-14-12-20-29(32)24-33(41)39(36)45-3;1-26-22-16(13-24)11-14-7-3-5-9-17(14)20(22)21-18-10-6-4-8-15(18)12-19(25)23(21)27-2/h5-24,34H,4,25H2,1-3H3;3-12H,13H2,1-2H3.
What are the key properties of 1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate?
1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate has a molecular weight of 1252.82 g/mol, XLogP of 16.47, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-2-methoxynaphthalen-1-yl]-3-iodo-2-methoxynaphthalene;ethyl 2-(benzhydrylideneamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate is sourced from PubChem (CID 161316875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).