(E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide

C34H37N3O5 — CID 171647487

IUPAC(E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C34H37N3O5/c38-30-16-9-28(10-17-30)14-21-33(41)36-24-6-26-37(34(42)22-15-29-11-18-31(39)19-12-29)25-5-4-23-35-32(40)20-13-27-7-2-1-3-8-27/h1-3,7-22,38-39H,4-6,23-26H2,(H,35,40)(H,36,41)/b20-13+,21-14+,22-15+
InChIKeyHMNKLJCBBPNMIG-LHHAKPDNSA-N
MW567.69 g/mol
LogP4.77
Rot. Bonds15

About (E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide

(E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide (PubChem CID 171647487) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is (E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide
PubChem CID171647487
Molecular FormulaC34H37N3O5
Molecular Weight567.69 g/mol
Exact Mass567.27
IUPAC Name(E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C34H37N3O5/c38-30-16-9-28(10-17-30)14-21-33(41)36-24-6-26-37(34(42)22-15-29-11-18-31(39)19-12-29)25-5-4-23-35-32(40)20-13-27-7-2-1-3-8-27/h1-3,7-22,38-39H,4-6,23-26H2,(H,35,40)(H,36,41)/b20-13+,21-14+,22-15+
InChIKeyHMNKLJCBBPNMIG-LHHAKPDNSA-N
XLogP4.77
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide
CID 11147125
(E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 16655285
[4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate
CID 11768232
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
3-(4-hydroxyphenyl)-N-[4-[3-[3-(4-hydroxyphenyl)prop-2-enoylamino]propylamino]butyl]prop-2-enamide
CID 73190496
N,N-bis(3-hydroxypropyl)-3-phenylprop-2-enamide
CID 176654258
(E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 176514699
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide
CID 85302044
N-butyl-3-(4-hydroxyphenyl)prop-2-enamide
CID 56978455
8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride
CID 11045649

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide (CID 171647487) is (E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of (E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide?
The InChIKey is HMNKLJCBBPNMIG-LHHAKPDNSA-N. The full InChI is InChI=1S/C34H37N3O5/c38-30-16-9-28(10-17-30)14-21-33(41)36-24-6-26-37(34(42)22-15-29-11-18-31(39)19-12-29)25-5-4-23-35-32(40)20-13-27-7-2-1-3-8-27/h1-3,7-22,38-39H,4-6,23-26H2,(H,35,40)(H,36,41)/b20-13+,21-14+,22-15+.
What are the key properties of (E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide?
(E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide has a molecular weight of 567.69 g/mol, XLogP of 4.77, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 171647487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).