(E)-3-[4-[4-(benzylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid

C27H29NO4 — CID 59031142

IUPAC(E)-3-[4-[4-(benzylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid
SMILESCOc1c(C)c(-c2ccc(NCc3ccccc3)cc2)c(OC)c(C)c1/C=C(\C)C(=O)O
InChIInChI=1S/C27H29NO4/c1-17(27(29)30)15-23-18(2)26(32-5)24(19(3)25(23)31-4)21-11-13-22(14-12-21)28-16-20-9-7-6-8-10-20/h6-15,28H,16H2,1-5H3,(H,29,30)/b17-15+
InChIKeyPWSRYVKFAMCBAW-BMRADRMJSA-N
MW431.53 g/mol
LogP6.09
Rot. Bonds8

About (E)-3-[4-[4-(benzylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[4-(benzylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid (PubChem CID 59031142) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (E)-3-[4-[4-(benzylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(benzylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid
PubChem CID59031142
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name(E)-3-[4-[4-(benzylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid
SMILESCOc1c(C)c(-c2ccc(NCc3ccccc3)cc2)c(OC)c(C)c1/C=C(\C)C(=O)O
InChIInChI=1S/C27H29NO4/c1-17(27(29)30)15-23-18(2)26(32-5)24(19(3)25(23)31-4)21-11-13-22(14-12-21)28-16-20-9-7-6-8-10-20/h6-15,28H,16H2,1-5H3,(H,29,30)/b17-15+
InChIKeyPWSRYVKFAMCBAW-BMRADRMJSA-N
XLogP6.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid
CID 59031392
(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid
CID 46180244
(E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031532
(Z)-3-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid
CID 59031531
N'-[4-(benzylamino)phenyl]acetohydrazide
CID 21427829
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
N-[4-(benzylamino)phenyl]-2,6-dimethoxybenzamide
CID 112981913
[4-(benzylamino)phenyl]urea
CID 43744943
2-[4-(benzylamino)phenyl]-N-(4-methoxyphenyl)acetamide
CID 46045417
N-[4-(benzylamino)phenyl]-2-methoxybenzamide
CID 112981909
4-(benzylamino)-2-methoxybenzaldehyde
CID 54461880
(2E)-2-[(1,4-dimethoxy-3-methylnaphthalen-2-yl)methylidene]butanoic acid
CID 70835103

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(benzylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(benzylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid (CID 59031142) is (E)-3-[4-[4-(benzylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(benzylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(benzylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid is COc1c(C)c(-c2ccc(NCc3ccccc3)cc2)c(OC)c(C)c1/C=C(\C)C(=O)O.
What is the InChIKey of (E)-3-[4-[4-(benzylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid?
The InChIKey is PWSRYVKFAMCBAW-BMRADRMJSA-N. The full InChI is InChI=1S/C27H29NO4/c1-17(27(29)30)15-23-18(2)26(32-5)24(19(3)25(23)31-4)21-11-13-22(14-12-21)28-16-20-9-7-6-8-10-20/h6-15,28H,16H2,1-5H3,(H,29,30)/b17-15+.
What are the key properties of (E)-3-[4-[4-(benzylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[4-(benzylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid has a molecular weight of 431.53 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(benzylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 59031142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).