(E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid

C29H25NO4 — CID 11855564

IUPAC(E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2ccc(/C=C/C(=O)O)c(OCCc3ccc4ccccc4c3)c2)cc1
InChIInChI=1S/C29H25NO4/c1-20-6-13-26(14-7-20)30-29(33)25-11-10-23(12-15-28(31)32)27(19-25)34-17-16-21-8-9-22-4-2-3-5-24(22)18-21/h2-15,18-19H,16-17H2,1H3,(H,30,33)(H,31,32)/b15-12+
InChIKeyUNZSNDDXISMOKT-NTCAYCPXSA-N
MW451.52 g/mol
LogP6.12
Rot. Bonds8

About (E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid

(E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid (PubChem CID 11855564) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is (E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
PubChem CID11855564
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Name(E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2ccc(/C=C/C(=O)O)c(OCCc3ccc4ccccc4c3)c2)cc1
InChIInChI=1S/C29H25NO4/c1-20-6-13-26(14-7-20)30-29(33)25-11-10-23(12-15-28(31)32)27(19-25)34-17-16-21-8-9-22-4-2-3-5-24(22)18-21/h2-15,18-19H,16-17H2,1H3,(H,30,33)(H,31,32)/b15-12+
InChIKeyUNZSNDDXISMOKT-NTCAYCPXSA-N
XLogP6.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid
CID 23016735
(E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 11855838
(E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 11855841
N-naphthalen-2-yl-3-(2-phenylethoxy)benzamide
CID 17232036
N-[4-(naphthalene-2-carbonylamino)phenyl]naphthalene-2-carboxamide
CID 5120135
N-(4-methylphenyl)-2-naphthalen-2-ylacetamide
CID 9411639
N-(4-ethoxyphenyl)naphthalene-2-carboxamide
CID 2600548
N-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide
CID 23017289
N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide
CID 17046394
3-bromo-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072648
3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid
CID 66965268
methyl 3-[4-(naphthalene-2-carbonylamino)phenyl]prop-2-enoate
CID 66958345

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid (CID 11855564) is (E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid is Cc1ccc(NC(=O)c2ccc(/C=C/C(=O)O)c(OCCc3ccc4ccccc4c3)c2)cc1.
What is the InChIKey of (E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is UNZSNDDXISMOKT-NTCAYCPXSA-N. The full InChI is InChI=1S/C29H25NO4/c1-20-6-13-26(14-7-20)30-29(33)25-11-10-23(12-15-28(31)32)27(19-25)34-17-16-21-8-9-22-4-2-3-5-24(22)18-21/h2-15,18-19H,16-17H2,1H3,(H,30,33)(H,31,32)/b15-12+.
What are the key properties of (E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 451.52 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 11855564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).