methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate

C28H25NO3 — CID 166440554

IUPACmethyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(c1ccc2ccccc2c1)N(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C28H25NO3/c1-20(28(30)32-3)27(23-14-13-21-9-7-8-10-22(21)19-23)29(24-11-5-4-6-12-24)25-15-17-26(31-2)18-16-25/h4-19,27H,1H2,2-3H3
InChIKeyDBPWMDZDALYPDC-UHFFFAOYSA-N
MW423.51 g/mol
LogP6.46
Rot. Bonds7

About methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate

methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate (PubChem CID 166440554) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate
PubChem CID166440554
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Namemethyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(c1ccc2ccccc2c1)N(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C28H25NO3/c1-20(28(30)32-3)27(23-14-13-21-9-7-8-10-22(21)19-23)29(24-11-5-4-6-12-24)25-15-17-26(31-2)18-16-25/h4-19,27H,1H2,2-3H3
InChIKeyDBPWMDZDALYPDC-UHFFFAOYSA-N
XLogP6.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate
CID 166436763
methyl 2-(dimethylamino)-2-naphthalen-2-ylacetate
CID 116857164
methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate
CID 101345783
dimethyl 2-[(R)-(4-methoxyphenyl)-naphthalen-2-ylmethyl]propanedioate
CID 134846640
N-(4-methoxyphenyl)-N-phenylnaphthalen-2-amine
CID 15905236
methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate
CID 132537048
methyl 2-benzhydrylprop-2-enoate
CID 67016942
4-methoxy-N-[(1R)-1-naphthalen-2-ylethyl]benzamide
CID 977744
(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-naphthalen-2-ylacetic acid
CID 99909243
N,N-bis(4-methoxyphenyl)naphthalene-2-carboxamide
CID 129035097
naphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate
CID 135055280
methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate
CID 134836082

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate (CID 166440554) is methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate is C=C(C(=O)OC)C(c1ccc2ccccc2c1)N(c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate?
The InChIKey is DBPWMDZDALYPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c1-20(28(30)32-3)27(23-14-13-21-9-7-8-10-22(21)19-23)29(24-11-5-4-6-12-24)25-15-17-26(31-2)18-16-25/h4-19,27H,1H2,2-3H3.
What are the key properties of methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate?
methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate has a molecular weight of 423.51 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate is sourced from PubChem (CID 166440554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).