(E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid

C30H27NO3 — CID 10837218

IUPAC(E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(/C=C/C(=O)O)cc2c(-c3ccccc3)cccc12
InChIInChI=1S/C30H27NO3/c1-31(18-17-22-9-4-2-5-10-22)29(32)21-25-19-23(15-16-30(33)34)20-28-26(13-8-14-27(25)28)24-11-6-3-7-12-24/h2-16,19-20H,17-18,21H2,1H3,(H,33,34)/b16-15+
InChIKeyMXZFIAMFUYMKSB-FOCLMDBBSA-N
MW449.55 g/mol
LogP5.85
Rot. Bonds8

About (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid

(E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid (PubChem CID 10837218) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid
PubChem CID10837218
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name(E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(/C=C/C(=O)O)cc2c(-c3ccccc3)cccc12
InChIInChI=1S/C30H27NO3/c1-31(18-17-22-9-4-2-5-10-22)29(32)21-25-19-23(15-16-30(33)34)20-28-26(13-8-14-27(25)28)24-11-6-3-7-12-24/h2-16,19-20H,17-18,21H2,1H3,(H,33,34)/b16-15+
InChIKeyMXZFIAMFUYMKSB-FOCLMDBBSA-N
XLogP5.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid (CID 10837218) is (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid is CN(CCc1ccccc1)C(=O)Cc1cc(/C=C/C(=O)O)cc2c(-c3ccccc3)cccc12.
What is the InChIKey of (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid?
The InChIKey is MXZFIAMFUYMKSB-FOCLMDBBSA-N. The full InChI is InChI=1S/C30H27NO3/c1-31(18-17-22-9-4-2-5-10-22)29(32)21-25-19-23(15-16-30(33)34)20-28-26(13-8-14-27(25)28)24-11-6-3-7-12-24/h2-16,19-20H,17-18,21H2,1H3,(H,33,34)/b16-15+.
What are the key properties of (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid?
(E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid has a molecular weight of 449.55 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 10837218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).