ethyl 2-(chloroamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate

C27H25ClINO4 — CID 58780256

IUPACethyl 2-(chloroamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate
SMILESCCOC(=O)C(Cc1cc2ccccc2c(-c2c(OC)c(I)cc3ccccc23)c1OC)NCl
InChIInChI=1S/C27H25ClINO4/c1-4-34-27(31)22(30-28)15-18-13-16-9-5-7-11-19(16)23(25(18)32-2)24-20-12-8-6-10-17(20)14-21(29)26(24)33-3/h5-14,22,30H,4,15H2,1-3H3
InChIKeySMPQKOMSMFCBKY-UHFFFAOYSA-N
MW589.86 g/mol
LogP6.50
Rot. Bonds8

About ethyl 2-(chloroamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate

ethyl 2-(chloroamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate (PubChem CID 58780256) has the molecular formula C27H25ClINO4 and a molecular weight of 589.86 g/mol. Its IUPAC name is ethyl 2-(chloroamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-(chloroamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate
PubChem CID58780256
Molecular FormulaC27H25ClINO4
Molecular Weight589.86 g/mol
Exact Mass589.05
IUPAC Nameethyl 2-(chloroamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate
SMILESCCOC(=O)C(Cc1cc2ccccc2c(-c2c(OC)c(I)cc3ccccc23)c1OC)NCl
InChIInChI=1S/C27H25ClINO4/c1-4-34-27(31)22(30-28)15-18-13-16-9-5-7-11-19(16)23(25(18)32-2)24-20-12-8-6-10-17(20)14-21(29)26(24)33-3/h5-14,22,30H,4,15H2,1-3H3
InChIKeySMPQKOMSMFCBKY-UHFFFAOYSA-N
XLogP6.50
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.86
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

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
1-(3-iodo-2-methoxynaphthalen-1-yl)-2-methoxy-3-methylnaphthalene
CID 58780214
2-[4-[3-(2-aminoethyl)-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]ethanamine
CID 170886487
ethyl 2-anthracen-9-yl-2-methoxyacetate
CID 10424514
3-benzyl-1-(3-benzyl-2-methoxynaphthalen-1-yl)-2-methoxynaphthalene
CID 176909607
ethyl 2-amino-3-anthracen-9-ylpropanoate
CID 170884626
anisole;ethyl 2-methylpropanoate
CID 177064087
ethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate
CID 141467529
diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate
CID 11274007
dimethyl 2-anthracen-9-ylpropanedioate
CID 102159611
ethyl (2S)-3-(4-chlorophenyl)-2-(naphthalene-1-carbonylamino)propanoate
CID 22093441
ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate
CID 61498925

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloroamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate?
The IUPAC name of ethyl 2-(chloroamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate (CID 58780256) is ethyl 2-(chloroamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate.
What is the SMILES notation for ethyl 2-(chloroamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate?
The canonical SMILES for ethyl 2-(chloroamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate is CCOC(=O)C(Cc1cc2ccccc2c(-c2c(OC)c(I)cc3ccccc23)c1OC)NCl.
What is the InChIKey of ethyl 2-(chloroamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate?
The InChIKey is SMPQKOMSMFCBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClINO4/c1-4-34-27(31)22(30-28)15-18-13-16-9-5-7-11-19(16)23(25(18)32-2)24-20-12-8-6-10-17(20)14-21(29)26(24)33-3/h5-14,22,30H,4,15H2,1-3H3.
What are the key properties of ethyl 2-(chloroamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate?
ethyl 2-(chloroamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate has a molecular weight of 589.86 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloroamino)-3-[4-(3-iodo-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]propanoate is sourced from PubChem (CID 58780256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).