N-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide

C20H26ClNO4 — CID 155442405

IUPACN-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide
SMILESC=C/C=C(\C)Cc1cc(OC)c(Cl)c(N(C)C(=O)CC(O)[C@@]2(C)CO2)c1
InChIInChI=1S/C20H26ClNO4/c1-6-7-13(2)8-14-9-15(19(21)16(10-14)25-5)22(4)18(24)11-17(23)20(3)12-26-20/h6-7,9-10,17,23H,1,8,11-12H2,2-5H3/b13-7+/t17?,20-/m1/s1
InChIKeyVALUGSOOFDBDQR-QMHYOHJOSA-N
MW379.88 g/mol
LogP3.53
Rot. Bonds8

About N-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide

N-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide (PubChem CID 155442405) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is N-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide.

Molecular Properties

Compound NameN-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide
PubChem CID155442405
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC NameN-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide
SMILESC=C/C=C(\C)Cc1cc(OC)c(Cl)c(N(C)C(=O)CC(O)[C@@]2(C)CO2)c1
InChIInChI=1S/C20H26ClNO4/c1-6-7-13(2)8-14-9-15(19(21)16(10-14)25-5)22(4)18(24)11-17(23)20(3)12-26-20/h6-7,9-10,17,23H,1,8,11-12H2,2-5H3/b13-7+/t17?,20-/m1/s1
InChIKeyVALUGSOOFDBDQR-QMHYOHJOSA-N
XLogP3.53
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide?
The IUPAC name of N-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide (CID 155442405) is N-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide.
What is the SMILES notation for N-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide?
The canonical SMILES for N-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide is C=C/C=C(\C)Cc1cc(OC)c(Cl)c(N(C)C(=O)CC(O)[C@@]2(C)CO2)c1.
What is the InChIKey of N-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide?
The InChIKey is VALUGSOOFDBDQR-QMHYOHJOSA-N. The full InChI is InChI=1S/C20H26ClNO4/c1-6-7-13(2)8-14-9-15(19(21)16(10-14)25-5)22(4)18(24)11-17(23)20(3)12-26-20/h6-7,9-10,17,23H,1,8,11-12H2,2-5H3/b13-7+/t17?,20-/m1/s1.
What are the key properties of N-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide?
N-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide has a molecular weight of 379.88 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-methoxy-5-[(2E)-2-methylpenta-2,4-dienyl]phenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide is sourced from PubChem (CID 155442405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).