3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one

C24H26N2O7 — CID 54406632

IUPAC3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](NCC(=COCC=C=O)OCc2ccccc2)[C@H]1O
InChIInChI=1S/C24H26N2O7/c1-24(2)23(28)22(20-13-18(26(29)30)9-10-21(20)33-24)25-14-19(16-31-12-6-11-27)32-15-17-7-4-3-5-8-17/h3-10,13,16,22-23,25,28H,12,14-15H2,1-2H3/t22-,23+/m0/s1
InChIKeyVRDMZWIBPVGUEV-XZOQPEGZSA-N
MW454.48 g/mol
LogP3.22
Rot. Bonds10

About 3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one

3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one (PubChem CID 54406632) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one.

Molecular Properties

Compound Name3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one
PubChem CID54406632
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](NCC(=COCC=C=O)OCc2ccccc2)[C@H]1O
InChIInChI=1S/C24H26N2O7/c1-24(2)23(28)22(20-13-18(26(29)30)9-10-21(20)33-24)25-14-19(16-31-12-6-11-27)32-15-17-7-4-3-5-8-17/h3-10,13,16,22-23,25,28H,12,14-15H2,1-2H3/t22-,23+/m0/s1
InChIKeyVRDMZWIBPVGUEV-XZOQPEGZSA-N
XLogP3.22
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-ethoxy-3-[[(2S,3R)-3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl]amino]prop-1-enoxy]prop-1-en-1-one
CID 54351861
3-[(Z)-3-[(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)amino]-2-prop-2-enoxyprop-1-enoxy]propanal
CID 88512609
3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-methoxyprop-2-enoxy]prop-1-en-1-one
CID 154134655
3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-prop-2-enoxyprop-2-enoxy]prop-1-en-1-one
CID 173372559
3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one
CID 154149260
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 91574773
(3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid
CID 13222945
(3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol
CID 70916193
3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal
CID 88512527
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
3-[3-[[(3S,4R)-2,2-diethyl-3-hydroxy-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-hexoxyprop-2-enoxy]prop-1-en-1-one
CID 173372542

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one?
The IUPAC name of 3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one (CID 54406632) is 3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one.
What is the SMILES notation for 3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one?
The canonical SMILES for 3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one is CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](NCC(=COCC=C=O)OCc2ccccc2)[C@H]1O.
What is the InChIKey of 3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one?
The InChIKey is VRDMZWIBPVGUEV-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-24(2)23(28)22(20-13-18(26(29)30)9-10-21(20)33-24)25-14-19(16-31-12-6-11-27)32-15-17-7-4-3-5-8-17/h3-10,13,16,22-23,25,28H,12,14-15H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of 3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one?
3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one has a molecular weight of 454.48 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one is sourced from PubChem (CID 54406632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).